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Evans C. Coutinho

St John Technical and Education CampusIN
ORCID0000-0002-9807-7676
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Citations
3,612

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Publications
203

About

Evans C. Coutinho is a researcher affiliated with St John Technical and Education Campus. His work focuses on molecular modelling and drug design, as evident from his extensive publication record in esteemed journals such as Current Topics in Medicinal Chemistry and Journal of Chemical Information and Modeling. With over 203 works published across five decades, from 1970 to 2025, Coutinho's research has spanned multiple areas within the field, including QSAR studies, toxicity prediction, and pharmacokinetic analysis.

Research areas

  • Chemistry
  • Biology
  • Stereochemistry
  • Medicine
  • Biochemistry

Publications (203)

Sorted by most cited.

  1. 3D-QSAR in Drug Design - A Review

    Current Topics in Medicinal Chemistry1970journal article

    View DOI
    816 cites

  2. Synthesis, in vitro antitubercular activity and 3D-QSAR study of 1,4-dihydropyridines

    Molecular Diversity1970journal article

    View DOI
    44 cites

  3. Screening for <i>In Vitro</i> Antimycobacterial Activity and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Study of 4-(arylamino)coumarin Derivatives

    Chemical Biology & Drug Design1970journal article

    View DOI
    39 cites

  4. Synthesis and binary QSAR study of antitubercular quinolylhydrazides

    Bioorganic & Medicinal Chemistry Letters1970journal article

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    20 cites

  5. Local Indices for Similarity Analysis (LISA)-A 3D-QSAR Formalism Based on Local Molecular Similarity

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    12 cites

  6. CoRILISA: A Local Similarity Based Receptor Dependent QSAR Method

    Journal of Chemical Information and Modeling1970journal article

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    6 cites

  7. Predicting toxicity of endocrine disruptors and blood–brain barrier permeability using chirality-sensitive descriptors and machine learning

    Computational Toxicology1970journal article

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    6 cites

  8. A chirality-sensitive approach to predict chemical transfer across the human placental barrier

    Toxicology Letters1970journal article

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    3 cites

  9. Do mutations in the Anaplastic Lymphoma Kinase affect Crizotinib's Binding Affinity?

    2025preprint

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    0 cites

  10. Natural Anticancer Agents: Their Therapeutic Potential, Challenges and Promising Outcomes

    Current Medicinal Chemistry2024journal article

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    0 cites

  11. How effective are ionization state-based QSPKR models at predicting pharmacokinetic parameters in humans?

    Molecular Diversity2023journal article

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    0 cites

  12. WITHDRAWN: Enhancing Mutational Hotspot Predictions: The Role of Atomic Fluctuations

    bioRxiv2023preprint

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    0 cites

  13. Amalgamation of comparative protein modeling with quantitative structure-retention relationship for prediction of the chromatographic behavior of peptides

    Journal of Chromatography A2022journal article

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    0 cites

  14. Novel Temperature Responsive Films Impregnated with Silver Nano Particles (Ag-NPs) as Potential Dressings for Wounds

    Journal of Pharmaceutical Sciences2022journal article

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    0 cites

  15. A QSAR modeling approach for predicting myeloid antimicrobial peptides with high sequence similarity

    Chemical Biology & Drug Design2020journal article

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    0 cites

  16. Free Energy-Based Methods to Understand Drug Resistance Mutations

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

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    0 cites

  17. Nanofibers for textile waste water management

    Water Practice and Technology1970journal article

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    0 cites

  18. Flexibility of important HIV-1 targets and in silico design of anti-HIV drugs

    Current Chemical Biology1970journal article

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    0 cites

  19. Preferential Formulation of Second Generation Antipsychotic Asenapine as Inclusion Complex with Sulphobutylether-βCD (Captisol): <i>In vitro</i> and <i>In vivo</i> Evaluation

    Current Drug Delivery1970journal article

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    0 cites

  20. Combinatorial chemistry: Role in lead discovery

    Handbook of Research on Medicinal Chemistry: Innovations and Methodologies1970book chapter

    0 cites

  21. Discovery of new leads against <i>Mycobacterium tuberculosis</i> using scaffold hopping and shape based similarity

    Bioorganic & Medicinal Chemistry1970journal article

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    0 cites

  22. Novel thermoresponsive assemblies of co-grafted natural and synthetic polymers for water purification

    Water Science and Technology1970journal article

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    0 cites

  23. Structural features of FAP174, a MYCBP-1 orthologue from Chlamydomonas reinhardtii, revealed by computational and experimental analyses

    RSC Advances1970journal article

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    0 cites

  24. A Computational Model for Docking of Noncompetitive Neuraminidase Inhibitors and Probing their Binding Interactions with Neuraminidase of Influenza Virus H5N1

    Current Computer-Aided Drug Design1970journal article

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    0 cites

  25. Characterization of pioglitazone cyclodextrin complexes: Molecular modeling to <i>in vivo</i> evaluation

    Journal of Pharmacy and Bioallied Sciences1970journal article

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    0 cites

  26. Evaluation of risedronate as an antibiofilm agent

    Journal of Medical Microbiology1970journal article

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    0 cites

  27. <i>In silico</i> optimization of pharmacokinetic properties and receptor binding affinity simultaneously: a 'parallel progression approach to drug design' applied to β-blockers

    Journal of Biomolecular Structure and Dynamics1970journal article

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    0 cites

  28. Soluble curcumin amalgamated chitosan microspheres augmented drug delivery and cytotoxicity in colon cancer cells: <i>In vitro</i> and <i>in vivo</i> study

    Colloids and Surfaces B: Biointerfaces1970journal article

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    0 cites

  29. Utility of HomoSAR for mapping activity elements of protegrin antimicrobial peptides

    Abstracts of Papers of the American Chemical Society1970journal article

    0 cites

  30. Design, synthesis and evaluation of benzotriazole derivatives as novel antifungal agents

    Bioorganic & Medicinal Chemistry Letters1970journal article

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    0 cites

  31. Drug-DNA Interaction Studies of Acridone-Based Derivatives

    Nucleosides, Nucleotides and Nucleic Acids1970journal article

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    0 cites

  32. How good are <i>ensembles</i> in improving QSAR models? The case with <i>e</i>CoRIA

    Journal of Biomolecular Structure and Dynamics1970journal article

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    0 cites

  33. Mapping activity elements of protegrin antimicrobial peptides by HomoSAR

    RSC Advances1970journal article

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    0 cites

  34. New Horizons in Antimalarial Drug Discovery in the Last Decade by Chemoinformatic Approaches

    Combinatorial Chemistry and High Throughput Screening1970journal article

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    0 cites

  35. New horizons in antimalarial drug discovery in the last decade by chemoinformatic approaches

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  36. Quantifying ligand-receptor interactions for gorge-spanning acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

    Journal of Biomolecular Structure and Dynamics1970journal article

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    0 cites

  37. Targeting Dormant Tuberculosis Bacilli: Results for Molecules with a Novel Pyrimidone Scaffold

    Chemical Biology & Drug Design1970journal article

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    0 cites

  38. Antifolate agents against wild and mutant strains of plasmodium falciparum

    1970journal article

    0 cites

  39. Antifolate agents against wild and mutant strains of plasmodium falciparum

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  40. Design, synthesis & evaluation of condensed 2<i>H</i>-4-arylaminopyrimidines as novel antifungal agents

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  41. Design, synthesis, and evaluation of 4-(substituted)phenyl-2-thioxo-3,4-dihydro-1<i>H</i>-chromino[4,3-d]pyrimidin-5-one and 4-(substituted)phenyl-3,4-dihydro-1<i>H</i>-chromino[4,3-d]pyrimidine-2,5-dione analogs as antitubercular agents

    Medicinal Chemistry Research1970journal article

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    0 cites

  42. Docking study of novel antihyperlipidemic thieno[2,3-<i>d</i>]pyrimidine; LM-1554, with some molecular targets related to hyperlipidemia - an investigation into its mechanism of action

    SpringerPlus1970journal article

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    0 cites

  43. Extracting structural requirements for activity of GPR119 agonists: a hologram quantitative structure activity relationship (HQSAR) study

    Canadian Journal of Chemistry1970journal article

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    0 cites

  44. Over-expression, purification and isotopic labeling of a tag-less human glucose-dependent insulinotropic polypeptide (hGIP)

    3 Biotech1970journal article

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    0 cites

  45. Synthesis and 3D-QSAR study of 1,4-dihydropyridine derivatives as MDR cancer reverters

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  46. Telmisartan complex augments solubility, dissolution and drug delivery in prostate Cancer cells

    Carbohydrate Polymers1970journal article

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    0 cites

  47. Valsartan inclusion by methyl-β-cyclodextrin: Thermodynamics, molecular modelling, Tween 80 effect and evaluation

    Carbohydrate Polymers1970journal article

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    0 cites

  48. Cycloart-23-ene-3β,25-diol stimulates GLP-1 (7-36) amide secretion in streptozotocin-nicotinamide induced diabetic Sprague Dawley rats: A mechanistic approach

    European Journal of Pharmacology1970journal article

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    0 cites

  49. Design, Synthesis and Biological Evaluation of Some 2-Azetidinone Derivatives as Potential Antihyperlipidemic Agents

    Archiv der Pharmazie1970journal article

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    0 cites

  50. Design, Synthesis, Structural Characterization by IR, 1H, 13C, 15N, 2D-NMR, X-Ray Diffraction and Evaluation of a New Class of Phenylaminoacetic Acid Benzylidene Hydrazines as pfENR Inhibitors

    Chemical Biology & Drug Design1970journal article

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    0 cites

  51. HomoSAR: Bridging Comparative Protein Modeling with Quantitative Structural Activity Relationship to Design New Peptides

    Journal of Computational Chemistry1970journal article

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    0 cites

  52. Oral L-glutamine increases active GLP-1 (7-36) amide secretion and improves glycemic control in stretpozotocin-nicotinamide induced diabetic rats

    Chemico-Biological Interactions1970journal article

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    0 cites

  53. QSAR in the new millennium

    In Silico Drug Discovery and Design1970book chapter

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    0 cites

  54. Synthesis and 3D-QSAR Analysis of 2-Chloroquinoline Derivatives as <i>H<sub>37</sub>RV</i> <i>MTB</i> Inhibitors

    Chemical Biology & Drug Design1970journal article

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    0 cites

  55. Antitubercular agents: Quantitative structure activity relationships and drug design

    Chemoinformatics: Directions Toward Combating Neglected Diseases1970book chapter

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    0 cites

  56. Characterization, thermodynamic parameters, molecular modeling and in vivo studies of inclusion complexes of pyrimethamine with native β-cyclodextrin and its derivatives

    1970journal article

    0 cites

  57. Comparative Occupancy Analysis (CoOAn) - A Straightforward and Directly Applicable 3D-QSAR Formalism to Extract Molecular Features Obligatory for Designing Potent Leads

    Molecular Informatics1970journal article

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    0 cites

  58. De novo design of 7-aminocoumarin derivatives as novel falcipain-3 inhibitors

    Journal of Molecular Modeling1970journal article

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    0 cites

  59. Identification of new checkpoint kinase-1 (Chk1) inhibitors by docking, 3D-QSAR, and pharmacophore-modeling methods

    Canadian Journal of Chemistry1970journal article

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    0 cites

  60. Molecular modeling studies, synthesis and biological evaluation of novel plasmodium falciparum lactate dehydrogenase (pfLDH) inhibitors

    1970journal article

    0 cites

  61. Synthesis, antitubercular evaluation and 3D-QSAR study of <i>N</i>-phenyl-3-(4-fluorophenyl)-4-substituted pyrazole derivatives

    Bioorganic & Medicinal Chemistry Letters1970journal article

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    0 cites

  62. An activity model for novel antidepressants that interact with serotonin transporter (SERT)

    1970journal article

    0 cites

  63. <i>Ensemble</i> QSAR: A QSAR Method Based on Conformational Ensembles and Metric Descriptors

    Journal of Computational Chemistry1970journal article

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    0 cites

  64. Interaction of artesunate with β-cyclodextrin: Characterization, thermodynamic parameters, molecular modeling, effect of PEG on complexation and antimalarial activity

    1970journal article

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    0 cites

  65. Molecular modeling studies, synthesis and biological evaluation of derivatives of N-phenylbenzamide as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors

    Medicinal Chemistry Research1970journal article

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    0 cites

  66. Sulfobutyl Ether<sub>7</sub> β-Cyclodextrin (SBE<sub>7</sub> β-CD) Carbamazepine Complex: Preparation, Characterization, Molecular Modeling, and Evaluation of In Vivo Anti-epileptic Activity

    AAPS PharmSciTech1970journal article

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    0 cites

  67. Synthesis of Bis-Pyrrole Tetra Esters and Alcohols as Novel Mimetics of the Anticancer Mitomycin

    Journal of Heterocyclic Chemistry1970journal article

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    0 cites

  68. Adrenergic antagonist propranolol as a novel, effective spermicide: An NMR study

    1970journal article

    0 cites

  69. Mapping interactions of gastric inhibitory polypeptide with GIPR <i>N</i>-terminus using NMR and molecular dynamics simulations

    Journal of Peptide Science1970journal article

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    0 cites

  70. Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors

    Journal of Molecular Modeling1970journal article

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    0 cites

  71. Exploring the binding of HIV-1 integrase inhibitors by comparative residue interaction analysis (CoRIA)

    Journal of Molecular Modeling1970journal article

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    0 cites

  72. Molecular mechanics force fields and their applications in drug design

    1970journal article

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    0 cites

  73. Molecular modeling studies, synthesis, and biological evaluation of Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR) inhibitors

    Molecular Diversity1970journal article

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    0 cites

  74. Probing molecular level interaction of oseltamivir with H5N1-NA and model membranes by molecular docking, multinuclear NMR and DSC methods

    Biochimica et Biophysica Acta (BBA) - Biomembranes1970journal article

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  75. Search for novel neuraminidase inhibitors: Design, synthesis and interaction of oseltamivir derivatives with model membrane using docking, NMR and DSC methods

    Biochimica et Biophysica Acta (BBA) - Biomembranes1970journal article

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    0 cites

  76. Synthesis of 1-(2,6-dichlorophenyl)-3-methylene-1,3-dihydro-indol-2-one derivatives and in vitro anticancer evaluation against SW620 colon cancer cell line

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  77. Synthesis, anti-tuberculosis activity and 3D-QSAR study of amino acid conjugates of 4-(adamantan-1-yl) group containing quinolines

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  78. A comprehensive analysis of the thermodynamic events involved in ligand-receptor binding using CoRIA and its variants

    Journal of Computer-Aided Molecular Design1970journal article

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    0 cites

  79. Binding of lipoic acid induces conformational change and appearance of a new binding site in methylglyoxal modified serum albumin

    The Protein Journal1970journal article

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    0 cites

  80. Synthesis, anti-tubercular activity and 3D-QSAR study of coumarin-4-acetic acid benzylidene hydrazides

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  81. Synthesis, screening for antitubercular activity and 3D-QSAR studies of substituted <i>N</i>-phenyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxamides

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  82. 3D-QSAR studies of Dipeptidyl peptidase IV inhibitors using a docking based alignment

    Journal of Molecular Modeling1970journal article

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    0 cites

  83. Application of molecular electrostatic potentials in drug design

    1970journal article

    0 cites

  84. CoMFA study of distamycin analogs binding to the minor-groove of DNA: a unified model for broad-spectrum activity

    Journal of Molecular Modeling1970journal article

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    0 cites

  85. Design of inhibitors of the MurF enzyme of Streptococcus pneumoniae using docking, 3D-QSAR, and de novo design

    Journal of Chemical Information and Modeling1970journal article

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    0 cites

  86. Determination of microsomal CYP2A6 activity by high performance liquid chromatography

    1970journal article

    0 cites

  87. Encoding type and position in peptide QSAR: Application to peptides binding to class I MHC molecule HLA-A*0201

    QSAR & Combinatorial Science1970journal article

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    0 cites

  88. Furo-fused BINOL based crown as a fluorescent chiral sensor for enantioselective recognition of phenylethylamine and ethyl ester of valine

    The Journal of Organic Chemistry1970journal article

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  89. Inhibition of methionine S-adenosyltransferase of M. smegmatis and M. tuberculosis: Homology modeling, docking and de novo inhibitor design

    1970journal article

    0 cites

  90. Isosteres of peptides: boron analogs as dipolar forms of alpha-amino acids - a theoretical study

    Journal of Physical Organic Chemistry1970journal article

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    0 cites

  91. Pharmacophore Modeling in drug discovery and development: An overview

    Medicinal Chemistry1970journal article

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    0 cites

  92. Synthesis, anti-tuberculosis activity, and 3D-QSAR study of 4-(adamantan-1-yl)-2-substituted quinolines

    Bioorganic & Medicinal Chemistry1970journal article

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  93. The B(OH)-NH analog is a surrogate for the amide bond (CO-NH) in peptides: An ab initio study

    Journal of Chemical Theory and Computation1970journal article

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  94. Understanding interactions of gastric inhibitory polypeptide (GIP) with its G-protein coupled receptor through NMR and molecular modeling

    Journal of Peptide Science1970journal article

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    0 cites

  95. 3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents

    Bioorganic & Medicinal Chemistry1970journal article

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  96. Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands

    Journal of Computer-Aided Molecular Design1970journal article

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  97. Estimation of microsomal CYP1A2 activity by high performance liquid chromatography

    1970journal article

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  98. In silico screening of ligand databases: Methods and applications

    1970journal article

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  99. Interaction of valdecoxib with β-cyclodextrin:: Experimental and molecular modeling studies

    Journal of Inclusion Phenomena and Macrocyclic Chemistry1970journal article

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  100. Mechanism of action of L-arginine on the vitality of spermatozoa is primarily through increased biosynthesis of nitric oxide

    Biology of Reproduction1970journal article

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    0 cites

  101. Stationary points on the PES of N-methoxy peptides and their boron isosteres: An ab initio study

    Journal of Chemical Theory and Computation1970journal article

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  102. Synthesis, anti-tuberculosis activity, and 3D-QSAR study of ring-substituted-2/4-quinolinecarbaldehyde derivatives

    Bioorganic & Medicinal Chemistry1970journal article

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  103. The omega, phi, and psi space of N-hydroxy-N-methylacetamide and N-acety-N '-hydroxy-N '-methylamide of alanine and their boron isosteres

    Journal of Chemical Theory and Computation1970journal article

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  104. Topology of human methionine S-adenosyltransferase

    1970journal article

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  105. Topology of human methionine S-adenosyltransferase

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

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  106. Comparative protein modeling of methionine S-adenosyltransferase (MAT) enzyme from Mycobacterium tuberculosis: a potential target for antituberculosis drug discovery

    Journal of Molecular Graphics and Modelling1970journal article

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  107. Geometry, transition states, and vibrational spectra of boron isostere of N-methylacetamide by ab initio calculations

    International Journal of Quantum Chemistry1970journal article

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  108. Solution conformation of Substance p antagonists-[D-Arg(1), D-TRP7,(9), Leu(11)]-SP, [D-Arg(1), D-Pro(2), D-Trp(7),(9), Leu(11)]-SP and [D-Pro(2), D-Trp(7),(9)]-Sp by CD, NMR and MD simulations

    Peptides1970journal article

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  109. The amino-terminal domain of human signal transducers and activators of transcription 1: Overexpression, purification and characterization

    Journal of Biosciences1970journal article

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  110. The solution structure of a cyclic analog of neuropeptide y with high Y-1 receptor affinity by NMR, CD and MD Simulations

    International Journal of Peptide Research and Therapeutics1970journal article

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  111. A 3D-QSAR of angiotensin II (AT1) receptor antagonists based on receptor surface analysis

    Journal of Chemical Information and Modeling1970journal article

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  112. A CoMFA study of COX-2 inhibitors with receptor based alignment

    Journal of Molecular Graphics and Modelling1970journal article

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  113. Conformation of the cecropin-melittin hybrid, cecropin A(1-8)-melittin (1-18) antibacterial peptide

    Protein & Peptide Letters1970journal article

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  114. Conformational study of fragments of envelope proteins (gp120 : 254-274 and gp41 : 519-541) of HIV-1 by NMR and MD simulations

    Journal of Peptide Science1970journal article

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  115. Docking strategies in drug design and it applications to HIV-1 Tat protein inhibitors

    National Academy Science Letters1970journal article

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  116. Substance P: Structure, function, and therapeutics

    Current Topics in Medicinal Chemistry1970journal article

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  117. The phi,psi space of boron isosteres of amino acids: An ab initio study

    Journal of Theoretical & Computational Chemistry1970journal article

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  118. An antiparallel beta-sheet and a beta-turn characterize the structure of antiviral HIV-1 peptide T140, as revealed by 2D NMR and MD simulations

    Protein & Peptide Letters1970journal article

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  119. Erratum: CoMFA and CoMSIA studies of angiotensin (AT1) receptor antagonists (Journal of Molecular Modeling (2002))

    1970journal article

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  120. Structure of roxatidine acetate hydrochloride by <sup>1</sup>H,<sup>13</sup>C and <sup>15</sup>N NMR spectroscopy

    Arkivoc1970journal article

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  121. Synthesis and structural studies of novel 1,3,4-oxadiazolophanes

    1970journal article

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  122. Synthesis and structural studies of novel 1,3,4-oxadiazolophanes

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

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  123. A rare occurrence of a beta-turn in an amyloid beta A4 peptide

    Magnetic Resonance in Chemistry1970journal article

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  124. Activity and conformation of a cyclic heptapeptide possessing the message sequence His-Phe-Arg-Trp of alpha-melanotropin

    International Journal of Biological Macromolecules1970journal article

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  125. CoMFA and CoMSIA studies of angiotensin (AT1) receptor antagonists

    Journal of Molecular Modeling1970journal article

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  126. Conformation of a model peptide of the tandem repeat decapeptide in mussel adhesive protein by NMR and MD simulations

    Biomaterials1970journal article

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  127. Conformation of an immunoreactive undecapeptide fragment (10-20) of Asp f 1 by NMR and molecular modeling

    1970journal article

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  128. Conformation of an immunoreactive undecapeptide fragment (10-20) of Asp f 1 by NMR and molecular modeling

    1970journal article

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  129. Conformation of an immunoreactive undecapeptide fragment (10-20) of Asp f 1 by NMR and molecular modeling

    Letters in Peptide Science1970journal article

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  130. Conformational diversity of T-kinin in DMSO, water and HFA

    European Journal of Medicinal Chemistry1970journal article

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  131. Docking studies reveal a selective binding Of D-penicillamine to the transactivator protein of human immunodeficiency virus type 1

    FEBS Letters1970journal article

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  132. Conformation of N-terminal HIV-1 Tat (fragment 1-9) peptide by NMR and MD simulations

    Journal of Peptide Science1970journal article

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  133. Conformation of the peptide antibiotic - Histatin 8 in aqueous and non aqueous media

    Letters in Peptide Science1970journal article

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  134. Conformation of the peptide antibiotic - histatin 8 in aqueous and non aqueous media

    Letters in Peptide Science1970journal article

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  135. Azo, hydrazone and other tautomers of the azo dye 7-amino-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-2-naphthalenesulfonic acid: a PM3 study

    Theochem-Journal of Molecular Structure1970journal article

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  136. Effect of stereochemistry (Z and E) and position of alpha,beta-dehydrophenylalanine (Delta Phe) on beta-turn stability

    Journal of Molecular Modeling1970journal article

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  137. Effect of the 5-substituent on the tetrazole-azide isomerization in tetrazolo[1,5-a]pyridines by Ab initio calculations

    1970journal article

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  138. Effect of the 5-substituent on the tetrazole-azide isomerization in tetrazolo[1,5-a]pyridines by ab initio calculations

    Tetrahedron1970journal article

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  139. Geometries and energies of the ground and transition states of tautomers of the azo dye 5-amino-4-hydroxy-3-[(2-sulfophenyl)azo]-2,7-naphthalenedisulfonic acid by the PM3 method

    Theochem-Journal of Molecular Structure1970journal article

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  140. Protective Effect of L-Arginine against Lipid Peroxidation in Goat Epididymal Spermatozoa

    1970journal article

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  141. Structure of the epitope - fragment 579 to 601 - in the GP41 transmembrane domain of HIV-1

    1970journal article

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  142. Structure of the epitope-fragment 579 to 601-in the GP41 transmembrane domain of HIV-1

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

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  143. Calculation of relative binding free energy difference of DHFR inhibitors by a Finite Difference Thermodynamic Integration (FDTI) approach

    Journal of Biomolecular Structure and Dynamics1970journal article

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  144. Conformation of loperamide and its interaction with model membranes as studied by MD simulations and NMR spectroscopy

    1970journal article

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  145. Conformation of loperamide and its interaction with model membranes as studied by MD simulations and NMR spectroscopy

    Physica Medica1970journal article

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  146. Influence of nature of side chain on conformation of alternating L- and D-stereo oligopeptides

    1970journal article

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  147. Influence of nature of side chain on conformation of alternating L- and D-stereo oligopeptides

    Proceedings of the Indian Academy of Sciences-Chemical Sciences1970journal article

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  148. Replacement of Phe(8) in substance P by Tyr (Tyr(8)-SP) alters the conformation of the peptide in DMSO, water, and lipid bilayers

    Biopolymers1970journal article

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  149. A Comparison of the Conformation of an Eledoisin Related Peptide and the C-terminal Pentapeptide of Substance P by NMR and MD Simulations

    1970journal article

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  150. A comparison of the conformation of an eledoisin related peptide and the C-terminal pentapeptide of substance P by NMR and MD simulations

    Physiological Chemistry and Physics and Medical NMR1970journal article

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  151. An investigation of the conformation of peptide-T and its D-Ala analog by NMR and molecular dynamics simulations

    1970journal article

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  152. An investigation of the conformation of peptide-T and its D-Ala analog by NMR and molecular dynamics simulations

    Indian Journal of Biochemistry and Biophysics1970journal article

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  153. Comparative conformational studies on cyclic hexapeptides corresponding to message sequence His-Phe-Arg-Trp of alpha-melanotropin by NMR

    The Journal of Peptide Research: Official Journal of the American Peptide Society1970journal article

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  154. Comparative conformational studies on cyclic hexapeptides corresponding to message sequence His-Phe-Arg-Trp of α-melanotropin by NMR

    1970journal article

    0 cites

  155. Conformation of renin substrate (angiotensinogen) in water is different from DMSO: A <sup>1</sup>H NMR and molecular dynamics study

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  156. Conformation of renin substrate (angiotensinogen) in water is different from DMSO:: a <SUP>1</SUP>H NMR and molecular dynamics study

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  157. NMR and molecular dynamics studies of tachykinins: Conformation of substance P fragment 4-11

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  158. Addition of Tyr at the N-terminal to bradykinin preserves its overall conformation

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  162. NMR and molecular dynamics studies of tachykinins: Conformation of the C-terminal pentapeptide of substance P(SP7-11)

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  163. Conformation of hexadecylphosphocholine, an anticancer drug, by molecular dynamics and NMR methods

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  164. Is a gamma-bend in angiotensinogen the recognition element for cleavage by renin?

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  165. Is a γ-Bend in Angiotensinogen the Recognition Element for Cleavage by Renin?

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  166. Molecular mechanics calculations of opioid ligands of the 4-arylpiperidine class

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  167. Molecular mechanics calculations of opioid ligands of the 4-arylpiperidine class

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  168. Molecular mechanics calculations of opioid ligands of the 4-arylpiperidine class (vol 33, pg 391, 1996)

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  169. Pharmacophores of the dual acting alpha,beta-blockers as deduced from molecular dynamics simulations

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  170. 1H NMR investigation of the interaction of berberine and sanguinarine with DNA.

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  171. CONFORMATION OF DUAL ACTING ALPHA,BETA-BLOCKERS BY MOLECULAR MECHANICS CALCULATIONS

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

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  172. H-1-NMR INVESTIGATION OF THE INTERACTION OF BERBERINE AND SANGUINARINE WITH DNA

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  173. CONFORMATION OF T-BOC-BETA-ALA-TRP-MET-ASP-PHE-NH2 (PENTAGASTRIN) BY NMR AND PCILO METHODS

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  174. CONFORMATION AND MACROMOLECULAR INTERACTION OF ACE-INHIBITORS ENALAPRIL AND LISINOPRIL BY NMR

    European Journal of Pharmaceutical Sciences1970journal article

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  175. QUANTUM-MECHANICAL CALCULATIONS ON DOPAMINE D2-RECEPTOR ANTAGONISTS - CONFORMATION OF REMOXIPRIDE, ETICLOPRIDE AND NCQ-115

    Proceedings of the Indian Academy of Sciences-Chemical Sciences1970journal article

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  176. Quantum mechanical calculations on dopamine D2-receptor antagonists: Conformation of remoxipride, eticlopride and NCQ 115

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  177. CONFORMATIONAL STUDIES ON TIMOLOL - A BETA-BLOCKER BY PCILO AND NMR METHODS

    Theochem-Journal of Molecular Structure1970journal article

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  178. Conformational studies on timolol: A β-blocker by PCILO and NMR methods

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  179. CONFORMATIONAL STUDIES ON CIMETIDINE AND RANITIDINE BY PCILO CALCULATIONS AND NMR-SPECTROSCOPY

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  180. CONFORMATIONAL-ANALYSIS OF ENALAPRIL BY A MOLECULAR-ORBITAL METHOD

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

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  181. Conformational studies on cimetidine and ranitidine by PCILO calculations and NMR spectroscopy.

    1970journal article

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  182. CONFORMATIONAL-ANALYSIS OF ATENOLOL AND METOPROLOL BY HNMR

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  183. Conformational analysis of atenolol and metoprolol by <sup>1</sup>H NMR

    Indian Journal of Chemistry - Section B Organic Chemistry Including Medicinal Chemistry1970journal article

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  184. C-13 NMR-STUDY OF THE STRUCTURES OF OPEN-CHAIN BIS-REISSERT ANALOGS AND THEIR SALTS

    Magnetic Resonance in Chemistry1970journal article

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  185. A-kinase anchoring proteins are enriched in the central pair microtubules of motile cilia in Chlamydomonas reinhardtii

    FEBS Letters1970journal article

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  186. Enhanced solubility and oral bioavailability of niclosamide- sulfobutylether-β-cyclodextrin sodium inclusion complexes: An approach to improve its repurposing potential

    Materials Today Communications1970journal article

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  187. A Review on Exploring the Opportunities of Polymer Drug Conjugated Systems for Targeted Cancer Treatment

    Current Drug Delivery1970journal article

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  188. A novel thermoresponsive nano carrier matrix of hyaluronic acid, methotrexate and chitosan to target the cluster of differentiation 44 receptors in tumors

    International Journal of Biological Macromolecules1970journal article

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  189. Role of Computational Modelling in Drug Discovery for HIV

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

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  190. Understanding protein-ligand interactions using state-of-the-art computer simulation methods

    Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development1970book chapter

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  191. Design, synthesis and SAR of antitubercular benzylpiperazine ureas

    Molecular Diversity1970journal article

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  192. Identification of potential antileishmanial 1,3-disubstituted-4-hydroxy-6-methylpyridin-2(1H)-ones, in vitro metabolic stability, cytotoxicity and molecular modeling studies

    Chemico-Biological Interactions1970journal article

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  193. Prediction Of QcrB Inhibition As A Measure Of Antitubercular Activity With Machine Learning Protocols

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  194. Prediction of QcrB Inhibition as a Measure of Antitubercular Activity with Machine Learning Protocols

    ACS Omega1970journal article

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  195. Application of the "EigenValue Analysis (EVANS)" Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

    ChemRxiv1970journal article

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  196. Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

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  197. Emerging Polymer-Based Nanomaterials for Cancer Therapeutics

    Nanobiotechnology Applications in Plant Protection1970journal article

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  198. Self-assemblies, dendrimers, and nanoparticles

    Handbook on Nanobiomaterials for Therapeutics and Diagnostic Applications1970book chapter

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  199. Chromatographic and Computational Studies on the Chiral Recognition of Sulfated β-Cyclodextrin on Enantiomeric Separation of Milnacipran

    ChemRxiv1970other

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  200. Novel p-functionalized chromen-4-on-3-yl chalcones bearing astonishing boronic acid moiety as MDM2 inhibitor: Synthesis, cytotoxic evaluation and simulation studies

    Medicinal Chemistry1970journal article

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  201. Novel smart composite materials for industrial wastewater treatment and reuse

    SN Applied Sciences1970journal article

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  202. Structure-based optimization of 2,3-dioxopyrrolidines as potential inhibitors of flaviviral methyltransferases

    Journal of the Indian Chemical Society1970journal article

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  203. 4-Hydroxy-2-pyridone Derivatives and the delta-pyrone Isostere as Novel Agents Against Mycobacterium smegmatis Biofilm Inhibitors

    Medicinal Chemistry1970journal article

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