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Yenamandra S. Prabhakar

CSIR-Central Drug Research Institute Medicinal and Process Chemistry DivisionIN
ORCID0000-0002-9156-2441
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Citations
1,564

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Publications
123

About

Yenamandra S. Prabhakar is a researcher affiliated with CSIR-Central Drug Research Institute Medicinal and Process Chemistry Division, focused on quantitative structure-activity relationships (QSAR) and molecular modeling applications in chemoinformatics. With an extensive publication record spanning over 84 works across multiple venues between 1970, his work explores the development of predictive models for various biological activities.

Research areas

  • Chemistry
  • Quantitative structure–activity relationship
  • Stereochemistry
  • Biology
  • Biochemistry

Publications (123)

Sorted by most cited.

  1. 2-(Aryl)-3-furan-2-ylmethyl-thiazolidin-4-ones as selective HIV-RT Inhibitors

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    179 cites

  2. CP-MLR/PLS directed structure-activity modeling of the HIV-1 RT inhibitory activity of 2,3-diaryl-1,3-thiazolidin-4-ones

    QSAR and Combinatorial Science1970journal article

    View DOI
    72 cites

  3. A combinatorial approach to the variable selection in multiple linear regression: Analysis of Selwood et al. data set - A case study

    QSAR and Combinatorial Science1970journal article

    View DOI
    60 cites

  4. C-3 alkyl/arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: Synthesis, biological evaluation, and QSAR study

    Journal of Medicinal Chemistry1970journal article

    View DOI
    56 cites

  5. QSAR Studies on Thiazolidines: A Biologically Privileged Scaffold

    2006

    View DOI
    54 cites

  6. On the ethnomedical significance of the arjun tree, Terminalia arjuna (Roxb.) Wight & Arnot

    Journal of Ethnopharmacology1970journal article

    View DOI
    54 cites

  7. Topological descriptors in modeling the HIV inhibitory activity of 2-aryl-3-pyridyl-thiazolidin-4-ones

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    46 cites

  8. CP-MLR directed QSAR studies on the antimycobacterial activity of functionalized alkenols-topological descriptors in modeling the activity

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    41 cites

  9. Target based drug design - A reality in virtual sphere

    Current Medicinal Chemistry1970journal article

    View DOI
    38 cites

  10. CoMFA and CoMSIA studies on thiazolidin-4-one as anti-HIV-1 agents

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    38 cites

  11. Cypermethrin induces astrocyte apoptosis by the disruption of the autocrine/paracrine mode of epidermal growth actor receptor signaling

    Toxicological Sciences1970journal article

    View DOI
    36 cites

  12. Topological descriptors in modeling the antimalarial activity of 4-(3′,5′-disubstituted anilino)quinolines

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    36 cites

  13. QSAR study about ATP-sensitive potassium channel activation of cromakalim analogues using CP-MLR approach

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    35 cites

  14. Discovery of triazine mimetics as potent antileishmanial agents

    ACS Medicinal Chemistry Letters1970journal article

    View DOI
    32 cites

  15. Synthesis and biological evaluation of 2,3,4-triarylbenzopyran derivatives as SERM and therapeutic agent for breast cancer

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    32 cites

  16. Topological descriptors in modeling the agonistic activity of human A<inf>3</inf> adenosine receptor ligands: The derivatives of 2-chloro-N<sup>6</sup>-substituted-4′-thioadenosine-5′-uronamide

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    32 cites

  17. Is feature selection essential for ANN modeling?

    QSAR and Combinatorial Science1970journal article

    View DOI
    31 cites

  18. Synthesis of 2,3,6-trideoxy sugar triazole hybrids as potential new broad spectrum antimicrobial agents

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    30 cites

  19. A high dimensional QSAR study on the aldose reductase inhibitory activity of some flavones: Topological descriptors in modeling the activity

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    30 cites

  20. QSAR studies on benzoylaminobenzoic acid derivatives as inhibitors of β-ketoacyl-acyl carrier protein synthase III

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    28 cites

  21. Synthesis and QSAR studies on thiazolidinones as anti-HIV agents

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    28 cites

  22. Combinatorial protocol in multiple linear regression/partial least-squares directed rationale for the caspase-3 inhibition activity of isoquinoline-1,3,4-trione derivatives

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    25 cites

  23. Chemotherapeutic Potential of 2-[Piperidinoethoxyphenyl]-3-Phenyl-2H-Benzo(b)pyran in Estrogen Receptor- Negative Breast Cancer Cells: Action via Prevention of EGFR Activation and Combined Inhibition of PI-3-K/Akt/FOXO and MEK/Erk/AP-1 Pathways

    PLoS ONE1970journal article

    View DOI
    25 cites

  24. Hepatoprotective effects of Wedelia calendulacea

    Journal of Ethnopharmacology1970journal article

    View DOI
    24 cites

  25. QSAR study on tetrahydroquinoline analogues as plasmodium protein farnesyltransferase inhibitors: A comparison of rationales of malarial and mammalian enzyme inhibitory activities for selectivity

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    23 cites

  26. Juglone derivatives as antitubercular agents: A rationale for the activity profile

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    21 cites

  27. Chemometric descriptors in modeling the carbonic anhydrase inhibition activity of sulfonamide and sulfamate derivatives

    Molecular Diversity1970journal article

    View DOI
    21 cites

  28. Specific targeting of insulin-like growth factor 1 receptor signaling in human estrogen dependent breast cancer cell by a novel tyrosine-based benzoxazepine derivative

    Molecular and Cellular Endocrinology1970journal article

    View DOI
    21 cites

  29. Topological descriptors in modelling antimalarial activity: N<sup>1</sup>-(7-chloro-4-quinolyl)-1,4-bis(3-aminopropyl)piperazine as prototype

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    20 cites

  30. Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics

    Journal of Computer-Aided Molecular Design1970journal article

    View DOI
    19 cites

  31. Spiro-oxindole derivative 5-chloro-4′,5′-diphenyl-3′-(4-(2-(piperidin-1-yl) ethoxy) benzoyl) spiro[indoline-3,2′-pyrrolidin]-2-one triggers apoptosis in breast cancer cells via restoration of p53 function

    International Journal of Biochemistry and Cell Biology1970journal article

    View DOI
    18 cites

  32. N-(7-Chloroquinolinyl-4-aminoalkyl)arylsulfonamides as antimalarial agents: Rationale for the activity with reference to inhibition of hemozoin formation

    RSC Advances1970journal article

    View DOI
    17 cites

  33. Topological descriptors in modeling malonyl coenzyme A decarboxylase inhibitory activity: N-Alkyl-N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropylphenyl) amide derivatives

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    17 cites

  34. A quantitative structure-activity relationship study on serotonin 5-HT<inf>6</inf> receptor ligands: Indolyl and piperidinyl sulphonamides

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    16 cites

  35. Arylpiperazines for management of benign prostatic hyperplasia: Design, synthesis, quantitative structure-activity relationships, and pharmacokinetic studies

    Journal of Medicinal Chemistry1970journal article

    View DOI
    14 cites

  36. Molecular surface features in modeling the HIV-1 RT inhibitory activity of 2-(2,6-disubstituted phenyl)-3-(substituted pyrimidin-2-yl)-thiazolidin-4-ones

    QSAR and Combinatorial Science1970journal article

    View DOI
    12 cites

  37. CoMFA and CoMSIA of diverse pyrrolidine analogues as dipeptidyl peptidase IV inhibitors: Active site requirements

    Molecular Diversity1970journal article

    View DOI
    12 cites

  38. Chemical structure indices in in silico molecular design

    Scientia Pharmaceutica1970journal article

    View DOI
    12 cites

  39. Conformational Perturbation of SARS-CoV-2 Spike Protein Using N-Acetyl Cysteine, a Molecular Scissor: A Probable Strategy to Combat COVID-19

    2020

    View DOI
    11 cites

  40. CP-MLR/PLS directed QSAR study on the glutaminyl cyclase inhibitory activity of imidazoles: rationales to advance the understanding of activity profile

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    11 cites

  41. Modelling of serotonin reuptake inhibitory and histamine H<inf>3</inf>antagonistic activity of piperazine and diazepane amides: QSAR rationales for co-optimization of the activity profiles

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    11 cites

  42. QSAR of 2-(4-methylsulphonylphenyl)pyrimidine derivatives as cyclooxygenase-2 inhibitors: Simple structural fragments as potential modulators of activity

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    10 cites

  43. CP-MLR/PLS directed QSAR study on apical sodium-codependent bile acid transporter inhibition activity of benzothiepines

    Molecular Diversity1970journal article

    View DOI
    10 cites

  44. Modeling of vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitory activity of 2-anilino-5-aryloxazoles using chemometric tools

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    10 cites

  45. Conformational perturbation of SARS-CoV-2 spike protein using N-acetyl cysteine: an exploration of probable mechanism of action to combat COVID-19

    Journal of Biomolecular Structure and Dynamics2024journal article

    View DOI
    8 cites

  46. N-acetyl cysteine: A tool to perturb SARS-CoV-2 spike protein conformation

    2020

    View DOI
    8 cites

  47. The Varuna tree, Crataeva nurvala, a promising plant in the treatment of urinary stones. A review.

    1990

    8 cites

  48. A QSAR study on 2-(4-methylpiperazin-1-yl)quinoxalines as human histamine H4 receptor ligands

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    8 cites

  49. CP-MLR directed QSAR study of carbonic anhydrase inhibitors: Sulfonamide and sulfamate inhibitors

    Central European Journal of Chemistry1970journal article

    View DOI
    8 cites

  50. Topological and physicochemical characteristics of 1,2,3,4-tetrahydroacridin-9(10H)-ones and their antimalarial profiles: A composite insight to the structure-activity relation

    Current Computer-Aided Drug Design1970journal article

    View DOI
    8 cites

  51. A simple algorithm for unique representation of chemical structures - Cyclic/acyclic functionalized achiral molecules

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    8 cites

  52. Structure-Activity relationship study on angiotensin-converting enzyme inhibitors--investigation of hydrophobic interaction in inhibition mechanism.

    1985

    7 cites

  53. In Silico Exploration for New Antimalarials: Arylsulfonyloxy Acetimidamides as Prospective Agents

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    7 cites

  54. Synthesis, Biological Evaluation and Molecular Modeling Studies of New 2,3-Diheteroaryl Thiazolidin-4-Ones as NNRTIs

    Chemical Biology and Drug Design1970journal article

    View DOI
    7 cites

  55. CoMFA and CoMSIA analysis of tetrahydroquinolines as potential antimalarial agents

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    7 cites

  56. N-acetyl cysteine: A tool to perturb SARS-CoV-2 spike protein conformation

    2021

    View DOI
    6 cites

  57. Advances in Studies on Adenovirus Proteases and Their Inhibitors

    2017

    View DOI
    6 cites

  58. A Combinatorial Protocol in Multiple Linear Regression to Model Gas Chromatographic Response Factor of Organophosphonate Esters

    2004

    6 cites

  59. Synthesis and QSAR studies on the antifungal activity of 2,3,4-substituted thiazolidines

    QSAR and Combinatorial Science1970journal article

    View DOI
    6 cites

  60. A survey of cardioactive drug formulations from Ayurveda. II: porridges, oils, clarified butters, electuaries, pastes, ash preparations and calcined powders.

    1990

    5 cites

  61. A quantitative analysis of dependence of platelet aggregation inhibition and hypotensive activities of dihydropyridazinone derivatives on molecular size.

    1985

    5 cites

  62. Consensus features of CP-MLR and GA in modeling HIV-1 RT inhibitory activity of 4-benzyl/benzoylpyridin-2-one analogues

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    5 cites

  63. Molecular Dynamics Simulations of HDAC-ligand Complexes Towardsthe Design of New Anticancer Compounds

    2023

    View DOI
    4 cites

  64. Quantum QSAR of the antirhinoviral activity of 9-benzylpurines.

    1991

    4 cites

  65. Modeling of the growth hormone secretagogue receptor antagonistic activity using chemometric tools.

    Journal of enzyme inhibition and medicinal chemistry1970journal article

    View DOI
    4 cites

  66. Erratum to QSAR Studies on Thiazolidines: A Biologically Privileged Scaffold

    2006

    View DOI
    3 cites

  67. A QSAR Study On The Antileishmanial Activity Of Some Substituted Pyrimidines And Pyrazolo [1,5-a] Pyrimidines

    1997

    3 cites

  68. ChemInform Abstract: Synthesis and QSAR of 1‐Aryl‐4‐(β‐2‐quinolyl/1‐isoquinolylethyl)piperazines and Some Related Compounds as Hypotensive Agents.

    1990

    View DOI
    2 cites

  69. QSAR study of the role of hydrophobicity in the activity of HMGR inhibitors.

    1989

    2 cites

  70. Heart disease in Ayurveda III: a historical perspective.

    1989

    2 cites

  71. Correlation of biological activities of mesoionic and benz-fused mesoionic xanthine analogs with van der waals volume and molecular connectivity

    Journal of Pharmacobio-Dynamics1970journal article

    View DOI
    2 cites

  72. Identification of adjacent NNRTI binding pocket in multi-mutated HIV1-RT enzyme model: An in silico study

    Current HIV Research1970journal article

    View DOI
    2 cites

  73. Modeling of LIM-kinase 2 inhibitory activity of pyrrolopyrimidine analogues: Useful in treatment of ocular hypertension and glaucoma

    Medicinal Chemistry1970journal article

    View DOI
    2 cites

  74. Topological features in profiling the antimalarial activity landscape of anilinoquinolines: A multipronged QSAR study

    Journal of Chemistry1970journal article

    View DOI
    2 cites

  75. Analysis of tetrahedral carbon in QSAR studies. A case study using 3-hydroxy-3-methylglutaryl-coenzyme a reductase inhibitors

    Journal of Chemical Information and Computer Sciences1970journal article

    View DOI
    2 cites

  76. MD simulations for rational design of high-affinity HDAC4 inhibitors – Analysis of non-bonding interaction energies for building new compounds

    2024

    View DOI
    1 cites

  77. Ultrasonic assisted Synthesis of methyl esters of carboxylic acids by using most convenient, safe and cost effecting reagent NaHSO4

    2016

    1 cites

  78. Multi-Model Environment as a Rational Approach for Drug Design: An Experience with CP-MLR

    2010

    1 cites

  79. Topological Descriptors in Modeling the Antimalarial Activity of 4‐(3′,5′‐Disubstituted anilino)quinolines.

    2006

    View DOI
    1 cites

  80. QSAR study of HMGR inhibitors: 7-(heteroaryl)-3,5-dihydroxy-6-heptenoic (-heptanoic) acids.

    1992

    1 cites

  81. ChemInform Abstract: Synthesis and QSAR in 2,3,6,8‐Substituted 1,3‐Quinazolin‐4(4H)‐ones as Potential Anthelmintics.

    1991

    View DOI
    1 cites

  82. QSAR study on the antiviral activity of 2,6,9-substituted purines and related analogues.

    1990

    1 cites

  83. Quantitative correlations of biological activities of dactinomycin analogs and methotrexate derivatives with van der Waals volume.

    1985

    1 cites

  84. A quantitative analysis of steric and hydrophobic effects in ribonucleoside diphosphate reductase inhibition by thiosemicarbazones.

    1984

    1 cites

  85. OSAR studies on 4-hydroxyquinoline-3-carboxylic acids as inhibitors of cell respiration using molecular connectivity and van der Waals volume.

    1983

    1 cites

  86. Graph theory concepts in the rationales of anti HIV-1 compounds

    Current Computer-Aided Drug Design1970journal article

    View DOI
    1 cites

  87. Phytochemical Profiling, Green Synthesis, and Bioactivity Evaluation of Silver Nanoparticles (AgNPs) Synthesized from Ipomoea laxiflora Extract

    2024

    View DOI
    0 cites

  88. Non-bonding energy directed designing of HDAC2 inhibitors through molecular dynamics simulation

    Journal of Biomolecular Structure and Dynamics2022journal article

    View DOI
    0 cites

  89. Investigation of HDAC8-ligands’ intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents

    Journal of Biomolecular Structure and Dynamics2021journal article

    View DOI
    0 cites

  90. Molecular dynamics study of HDAC8-largazole analogues co-crystals for designing potential anticancer compounds

    Journal of Biomolecular Structure and Dynamics2020journal article

    View DOI
    0 cites

  91. Designing of Potential Hdac8-Inhibitors Based on Non-Bonding Energy Profiles of Protein-Ligand Interactions: An Molecular Dynamics Simulation Approach

    2020

    0 cites

  92. Contributors

    2017

    View DOI
    0 cites

  93. Advances in Structure–Activity Relationship Studies on Potassium Channel Modulators

    2011

    View DOI
    0 cites

  94. CCDC 676931: Experimental Crystal Structure Determination

    2008

    View DOI
    0 cites

  95. A Simple Algorithm for Unique Representation of Chemical Structures—Cyclic/Acyclic Functionalized Achiral Molecules.

    2006

    View DOI
    0 cites

  96. A Simple Algorithm to Unique Representation of Chemical Structure - Cyclic/ Acyclic Functionalized Non-Chiral Hydrocarbons

    2003

    0 cites

  97. ChemInform Abstract: Analysis of Tetrahedral Carbon in QSAR Studies. A Case Study Using 3‐Hydroxy‐3‐methylglutaryl‐Coenzyme a Reductase Inhibitors.

    1999

    View DOI
    0 cites

  98. A theoretical study of hydrophobic fragment and factor constants of Hansch and Leo: estimation of a few non-available fragments and factors.

    1996

    0 cites

  99. QSAR study of phosphodiesterase inhibitory activity of imidazo[2,1-b]-quinazolines: active site analysis.

    1989

    0 cites

  100. Quantitative structure-activity relationship study on amsacrine derivatives.

    1987

    0 cites

  101. Dependence of anaesthetic activity on molecular polarizability & van der Waals volume.

    1983

    0 cites

  102. Synthesis and QSAR of 1-aryl-4-(β-2-quinolyl/l-isoquinolylethyl)piperazines and some related compounds as hypotensive agents

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

    0 cites

  103. Quantitative structure-activity relationship study on amsacrine derivatives

    Research Communications in Chemical Pathology and Pharmacology1970journal article

    0 cites

  104. Effect of molecular size on the activity of adriamycin analogues: A quantitative structure-activity relationship study

    Journal of Pharmacobio-Dynamics1970journal article

    View DOI
    0 cites

  105. A quantitative analysis of dependence of platelet aggregation inhibition and hypotensive activities of dihydropyridazinone derivatives on molecular size

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  106. Quantitative correlations of biological activities of dactinomycin analogs and methotrexate derivatives with van der Waals volume

    Arzneimittel-Forschung/Drug Research1970journal article

    0 cites

  107. Structure-activity relationship study on angiotensin- converting enzyme inhibitors. Investigation of hydrophobic interaction in inhibition mechanism

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  108. A quantitative analysis of steric and hydrophobic effects in ribonucleoside diphosphate reductase inhibition by thiosemicarbazones

    Arzneimittel-Forschung/Drug Research1970journal article

    0 cites

  109. Dependence of anaesthetic activity on molecular polarizability &amp; van der Waals volume.

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  110. Chemo- and bioinformatics in the discovery of antimalarial drugs and arthropod repellents to counter vector borne diseases (VBDs)

    Current Computer-Aided Drug Design1970journal article

    View DOI
    0 cites

  111. Electronic surface features in modeling the protein farnesyltransferase inhibitory activity of tetrahydroquinoline analogues: A rational for the design of antimalarial agents

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  112. A QSAR study on the antileishmanial activity of some substituted pyrimidines and pyrazolo[1,5-a]pyrimidines

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  113. A comparative study of antiplasmin activity of some pyridine derivatives and related compounds

    Current Science1970journal article

    0 cites

  114. A theoretical study of hydrophobic fragment and factor constants of Hansch and Leo: Estimation of a few non-available fragments and factors

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  115. QSAR study of HMGR inhibitors: 7-(heteroaryl)-3,5-dihydroxy-6-heptenoic (-heptanoic) acids

    Drug Design and Discovery1970journal article

    0 cites

  116. Quantum QSAR of the antirhinoviral activity of 9-benzylpurines

    Drug Design and Delivery1970journal article

    0 cites

  117. Synthesis and QSAR in 2,3,6,8-substituted 1,3-quinazolin-4(4H)-ones as potential anthelmintics

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

    0 cites

  118. A survey of cardioactive drug formulations from Ayurveda. II: Porridges, oils, clarified butters, electuaries, pastes, ash preparations and calcined powders

    Fitoterapia1970journal article

    0 cites

  119. QSAR study on the antiviral activity of 2,6,9-substituted purines and related analogues

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  120. The Varuna tree, Crataeva nurvala, a promising plant in the treatment of urinary stones - A review

    Fitoterapia1970journal article

    0 cites

  121. Heart disease in Ayurveda III: a historical perspective.

    Bulletin of the Indian Institute of History of Medicine (Hyderabad)1970journal article

    0 cites

  122. QSAR study of phosphodiesterase inhibitory activity of imidazo[2,1-b]quinazolines: Active site analysis

    Drug Design and Delivery1970journal article

    0 cites

  123. QSAR study of the role of hydrophobicity in the activity of HMGR inhibitors

    Drug Design and Delivery1970journal article

    0 cites