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Shovanlal Gayen

Agency for Science, Technology and ResearchIN
ORCID0000-0002-3367-578X
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28

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Citations
2,933

via OpenAlex

Publications
103

About

Shovanlal Gayen is a researcher at the Agency for Science, Technology and Research, with a significant publication record spanning over four decades. He has focused on applying computational methods to understand the structural and molecular properties of various bioactive compounds and their interactions. His work has been published in prominent journals such as Journal of Biomolecular Structure and Dynamics, SAR and QSAR in Environmental Research, and Molecular Informatics, among others.

Research areas

  • Chemistry
  • Biology
  • Computational biology
  • Stereochemistry
  • Biochemistry

Publications (103)

Sorted by most cited.

  1. Good and bad molecular fingerprints for human rhinovirus 3C protease inhibition: identification, validation, and application in designing of new inhibitors through Monte Carlo-based QSAR study

    Journal of Biomolecular Structure and Dynamics2020journal article

    View DOI
    41 cites

  2. Modelling the cytotoxic activity of pyrazolo-triazole hybrids using descriptors calculated from the open source tool “PaDEL-descriptor”

    2016

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    29 cites

  3. Insight into structural features of phenyltetrazole derivatives as ABCG2 inhibitors for the treatment of multidrug resistance in cancer

    SAR and QSAR in Environmental Research2019journal article

    View DOI
    21 cites

  4. Identification of structural fingerprints for ABCG2 inhibition by using Monte Carlo optimization, Bayesian classification, and structural and physicochemical interpretation (SPCI) analysis

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    15 cites

  5. Designing potential antitrypanosomal thiazol-2-ethylamines through predictive regression based and classification based QSAR analyses

    Current Drug Discovery Technologies1970journal article

    View DOI
    15 cites

  6. First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis

    SAR and QSAR in Environmental Research2021journal article

    View DOI
    10 cites

  7. Exploring molecular fingerprints of different drugs having bile interaction: a stepping stone towards better drug delivery

    2023

    View DOI
    2 cites

  8. An integrated machine learning and chemical space network approach for the design of potent epigenetic HDAC6 inhibitors for targeting neurological disorders

    Molecular Diversity2026journal article

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    0 cites

  9. Nitrogen-containing heterocycles as important scaffold for selective and potent HDAC8 inhibition: a step towards effective, non-toxic and selective HDAC8 inhibitor discovery

    Journal of Biomolecular Structure and Dynamics2026journal article

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    0 cites

  10. Read‐Across Structure‐Property Relationship‐Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum Descriptors

    Molecular Informatics2026journal article

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    0 cites

  11. Machine learning-assisted comparative QSTR, i-QSTTR, qRASTR, and i-qRASTTR modelling for toxicity of Ionic liquids against three different bacteria S. aureus, E. coli, and P. aeruginosa

    Journal of Hazardous Materials2025journal article

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    0 cites

  12. Machine learning-based structural analysis of OATP1B1 interactors/non-interactors: Discriminating toxic and non-toxic alerts for transporter-mediated toxicity

    Computational Toxicology2025journal article

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    0 cites

  13. First report on analysis of chemical space, scaffold diversity, critical structural features of HDAC11 inhibitors

    Molecular Diversity2025journal article

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    0 cites

  14. PPARγ modulator predictor (PGMP_v1): chemical space exploration and computational insights for enhanced type 2 diabetes mellitus management

    Molecular Diversity2025journal article

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    0 cites

  15. Exploring fingerprints for antidiabetic therapeutics related to peroxisome proliferator-activated receptor gamma (PPARγ) modulators: A chemometric modeling approach

    Computational Biology and Chemistry2024journal article

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    0 cites

  16. Identification of structural fingerprints among natural inhibitors of HDAC1 to accelerate nature-inspired drug discovery in cancer epigenetics

    Journal of Biomolecular Structure and Dynamics2024journal article

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    0 cites

  17. Identification of structural features of surface modifiers in engineered nanostructured metal oxides regarding cell uptake through ML-based classification

    Beilstein Journal of Nanotechnology2024journal article

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    0 cites

  18. Interaction of systemic drugs causing ocular toxicity with organic cation transporter: an artificial intelligence prediction

    Journal of Biomolecular Structure and Dynamics2024journal article

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    0 cites

  19. Unraveling HDAC11: Epigenetic orchestra in different diseases and structural insights for inhibitor design

    Biochemical Pharmacology2024journal article

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    0 cites

  20. Exploring different classification-dependent QSAR modelling strategies for HDAC3 inhibitors in search of meaningful structural contributors

    SAR and QSAR in Environmental Research2024journal article

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    0 cites

  21. HDAC9 as a Privileged Target: Reviewing its Role in Different Diseases and Structure-activity Relationships (SARs) of its Inhibitors

    Mini-Reviews in Medicinal Chemistry2024journal article

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    0 cites

  22. Exploring structural requirements of HDAC10 inhibitors through comparative machine learning approaches

    Journal of Molecular Graphics and Modelling2023journal article

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    0 cites

  23. Recent Developments on Synthesis of Organofluorine Compounds Using Green Approaches

    Current Organic Chemistry2023journal article

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    0 cites

  24. A detail survey and analysis of selectivity criteria for indole-based histone deacetylase 8 (HDAC8) inhibitors

    Journal of Molecular Structure2023journal article

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    0 cites

  25. Recent trends in fragment-based anticancer drug design strategies against different targets: A mini-review

    Biochemical Pharmacology2022journal article

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    0 cites

  26. Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development

    European Journal of Medicinal Chemistry2022journal article

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    0 cites

  27. A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics

    Molecular Diversity2022journal article

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    0 cites

  28. Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II

    SAR and QSAR in Environmental Research2022journal article

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    0 cites

  29. Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery

    Journal of Molecular Graphics and Modelling2022journal article

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    0 cites

  30. How the structural properties of the indole derivatives are important in kinase targeted drug design?: A case study on tyrosine kinase inhibitors

    Bioorganic & Medicinal Chemistry2022journal article

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    0 cites

  31. Urea transporter and its specific and nonspecific inhibitors: State of the art and pharmacological perspective

    European Journal of Pharmacology2021journal article

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    0 cites

  32. Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors

    Journal of Biomolecular Structure and Dynamics2021journal article

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    0 cites

  33. Protease targeted COVID-19 drug discovery: What we have learned from the past SARS-CoV inhibitors?

    European Journal of Medicinal Chemistry2021journal article

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    0 cites

  34. Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

    Journal of Molecular Structure2021journal article

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    0 cites

  35. Recent Developments on Synthesis of Indole Derivatives Through Green Approaches and Their Pharmaceutical Applications

    Current Organic Chemistry2020journal article

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    0 cites

  36. Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics

    Toxicology Mechanisms and Methods2020journal article

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    0 cites

  37. Reliable structural information for rational design of benzoxazole type potential cholesteryl ester transfer protein (CETP) inhibitors through multiple validated modeling techniques

    Journal of Biomolecular Structure and Dynamics2019journal article

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    0 cites

  38. 2-Phenylindole derivatives as anticancer agents: synthesis and screening against murine melanoma, human lung and breast cancer cell lines

    Synthetic Communications2019journal article

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    0 cites

  39. Exploration of good and bad structural fingerprints for inhibition of indoleamine-2,3-dioxygenase enzyme in cancer immunotherapy using Monte Carlo optimization and Bayesian classification QSAR modeling

    Journal of Biomolecular Structure and Dynamics2019journal article

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    0 cites

  40. First Report on 3‐(3‐oxoaryl) Indole Derivatives as Anticancer Agents: Microwave Assisted Synthesis, In Vitro Screening and Molecular Docking Studies

    ChemistrySelect2019journal article

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    0 cites

  41. Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies

    Journal of Biomolecular Structure and Dynamics2019journal article

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    0 cites

  42. Insight into the structural requirements of pyrimidine-based phosphodiesterase 10A (PDE10A) inhibitors by multiple validated 3D QSAR approaches

    SAR and QSAR in Environmental Research1970journal article

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    0 cites

  43. Pharmacoinformatics study of Piperolactam A from Piper betle root as new lead for non steroidal anti fertility drug development

    Computational Biology and Chemistry1970journal article

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    0 cites

  44. Possible binding mode analysis of pyrazolo-Triazole hybrids as potential anticancer agents through validated molecular docking and 3D-QSAR modeling approaches

    Letters in Drug Design and Discovery1970journal article

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    0 cites

  45. Structural findings of pyrazolo[1,5-a]pyrimidine compounds for their Pim-1/2 kinase inhibition as potential anticancer agents

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  46. Exploring structural requirements of unconventional Knoevenagel-type indole derivatives as anticancer agents through comparative QSAR modeling approaches

    Canadian Journal of Chemistry1970journal article

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    0 cites

  47. First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington's disease: A proposal to chemists!

    Bioorganic and Medicinal Chemistry Letters1970journal article

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    0 cites

  48. Insight into the structural requirements of theophylline-based aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors through multi-QSAR modeling and molecular docking approaches

    Current Drug Discovery Technologies1970journal article

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    0 cites

  49. Structural requirements of some derivatives based on natural alkaloid lycorine for their dengue inhibitory activity to accelerate dengue drug discovery efforts

    Indian Journal of Natural Products and Resources1970journal article

    0 cites

  50. Comparative validated molecular modeling of p53-HDM2 inhibitors as antiproliferative agents

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  51. Identification of covalent active site inhibitors of dengue virus protease

    Drug Design, Development and Therapy1970journal article

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    0 cites

  52. Secondary structure and membrane topology of dengue virus NS4B N-terminal 125 amino acids

    Biochimica et Biophysica Acta - Biomembranes1970journal article

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    0 cites

  53. Structural analysis of the S4-S5 linker of the human KCNQ1 potassium channel

    Biochemical and Biophysical Research Communications1970journal article

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    0 cites

  54. Structural insight into the transmembrane segments 3 and 4 of the hERG potassium channel

    Journal of Peptide Science1970journal article

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    0 cites

  55. 1H, 13C and 15N chemical shift assignments for an intracellular proteinase inhibitor of Bacillus subtilis

    Biomolecular NMR Assignments1970journal article

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    0 cites

  56. Exploring the binding of peptidic West Nile virus NS2B-NS3 protease inhibitors by NMR

    Antiviral Research1970journal article

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    0 cites

  57. Membrane topology and function of dengue virus NS2A protein

    Journal of Virology1970journal article

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    0 cites

  58. NMR analysis of a novel enzymatically active unlinked dengue NS2B-NS3 protease complex

    Journal of Biological Chemistry1970journal article

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    0 cites

  59. Structure of the C-terminal region of the frizzled receptor 1 in detergent micelles

    Molecules1970journal article

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    0 cites

  60. Expression and purification of the p75 neurotrophin receptor transmembrane domain using a ketosteroid isomerase tag

    Microbial Cell Factories1970journal article

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    0 cites

  61. Purification and structural characterization of the voltage-sensor domain of the hERG potassium channel

    Protein Expression and Purification1970journal article

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    0 cites

  62. Solution NMR study of the transmembrane domain of single-span membrane proteins: Opportunities and strategies

    Current Protein and Peptide Science1970journal article

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    0 cites

  63. Subunit F modulates ATP binding and migration in the nucleotide-binding subunit B of the A 1A O ATP synthase of Methanosarcina mazei Gö1

    Journal of Bioenergetics and Biomembranes1970journal article

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    0 cites

  64. The solution structure of the S4-S5 linker of the hERG potassium channel

    Journal of Peptide Science1970journal article

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    0 cites

  65. West Nile Virus (WNV) protease and membrane interactions revealed by NMR spectroscopy

    Biochemical and Biophysical Research Communications1970journal article

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    0 cites

  66. An NMR study of the N-terminal domain of wild-type hERG and a T65P trafficking deficient hERG mutant

    Proteins: Structure, Function and Bioinformatics1970journal article

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    0 cites

  67. NMR solution structure of NBD94483-502 of the nucleotide-binding domain of the Plasmodium yoelii reticulocyte-binding protein Py235

    FEMS Microbiology Letters1970journal article

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    0 cites

  68. NMR structural study of the intracellular loop 3 of the serotonin 5-HT <inf>1A</inf> receptor and its interaction with calmodulin

    Biochimica et Biophysica Acta - Biomembranes1970journal article

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    0 cites

  69. Solution structure of a human minimembrane protein Ost4, a subunit of the oligosaccharyltransferase complex

    Biochemical and Biophysical Research Communications1970journal article

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    0 cites

  70. Solution structure of subunit F (Vma7p) of the eukaryotic V 1VO ATPase from Saccharomyces cerevisiae derived from SAXS and NMR spectroscopy

    Biochimica et Biophysica Acta - Biomembranes1970journal article

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    0 cites

  71. Crosstalk along the stalk: Dynamics of the interaction of subunits B and F in the A<inf>1</inf>A<inf>O</inf> ATP synthase of methanosarcina mazei Gö1

    Biochemistry1970journal article

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    0 cites

  72. Crystal and solution structure of the C-terminal part of the Methanocaldococcus jannaschii A<inf>1</inf>A<inf>O</inf> ATP synthase subunit e revealed by X-ray diffraction and small-angle X-ray scattering

    Journal of Bioenergetics and Biomembranes1970journal article

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    0 cites

  73. Disulfide linkage in the coiled-coil domain of subunit H of A1AO ATP synthase from Methanocaldococcus jannaschii and the NMR structure of the C-terminal segment H85-104

    FEBS Letters1970journal article

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    0 cites

  74. NMR solution structure of the N-terminal domain of hERG and its interaction with the S4-S5 linker

    Biochemical and Biophysical Research Communications1970journal article

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    0 cites

  75. Assembly of subunit d (Vma6p) and G (Vma10p) and the NMR solution structure of subunit G (G1-59) of the Saccharomyces cerevisiae V1VO ATPase

    Biochimica et Biophysica Acta - Bioenergetics1970journal article

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    0 cites

  76. Domain features of the peripheral stalk subunit H of the methanogenic A1AO ATP synthase and the NMR solution structure of H 1-47

    Biophysical Journal1970journal article

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    0 cites

  77. NMR solution structure of the N-terminal domain of subunit e (E 1-52) of A1AO ATP synthase from Methanocaldococcus jannaschii

    Journal of Bioenergetics and Biomembranes1970journal article

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    0 cites

  78. Solution structure, determined by nuclear magnetic resonance, of the b30-82 domain of subunit b of Escherichia coli F1Fo ATP synthase

    Journal of Bacteriology1970journal article

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    0 cites

  79. Identification of critical residues of subunit H in its interaction with subunit e of the A-ATP synthase from Methanocaldococcus jannaschii

    FEBS Journal1970journal article

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    0 cites

  80. Low resolution structure of subunit b (b 22-156) of Escherichia coli F1FO ATP synthase in solution and the b-δ assembly

    Journal of Bioenergetics and Biomembranes1970journal article

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    0 cites

  81. Spectroscopical identification of residues of subunit G of the yeast V-ATPase in its connection with subunit E

    Molecular Membrane Biology1970journal article

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    0 cites

  82. 1H, 13C, and 15N resonance assignments of subunit F of the A 1A O ATP synthase from Methanosarcina mazei Gö1

    Biomolecular NMR Assignments1970journal article

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    0 cites

  83. Antibacterial activity of Abies webbiana

    Fitoterapia1970journal article

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    0 cites

  84. NMR solution structure of subunit F of the methanogenic A 1A O adenosine triphosphate synthase and its interaction with the nucleotide-binding subunit B

    Biochemistry1970journal article

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  85. Small-angle X-ray scattering reveals the solution structure of the peripheral stalk subunit H of the A1A0 ATP synthase from Methanocaldococcus jannaschii and its binding to the catalytic A subunit

    Biochemistry1970journal article

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  86. Exploring QSAR on 3-aminopyrazoles as antitumor agents for their inhibitory activity of CDK2/cyclin A

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  87. QSAR modeling of neonicotinoid insecticides for their selective affinity towards Drosophila nicotinic receptors over mammalian α<inf>4</inf>β <inf>2</inf> receptors

    Canadian Journal of Chemistry1970journal article

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  88. QSAR study on some synthesized and biologically evaluated glutamine analogs as possible anticancer agents

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

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  89. QSAR modeling on dopamine D<inf>2</inf> receptor binding affinity of 6-methoxy benzamides

    Farmaco1970journal article

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  90. 5-N-Substituted-2-(substituted benzenesulphonyl) glutamines as antitumor agents. Part II: Synthesis, biological activity and QSAR study

    Bioorganic and Medicinal Chemistry1970journal article

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  91. QSAR study on some anti-HIV HEPT analogues using physicochemical and topological parameters

    Bioorganic and Medicinal Chemistry1970journal article

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  92. Quantitative structure-activity relationship study on some benzodiazepine derivatives as anti-Alzheimer agents

    Journal of Molecular Modeling1970journal article

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  93. Quantitative structure-activity relationship study using refractotopological state atom index on some neonicotinoid insecticides

    Bioorganic and Medicinal Chemistry1970journal article

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  94. QSAR study on some pyridoacridine ascididemin analogues as anti-tumor agents

    Bioorganic and Medicinal Chemistry1970journal article

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  95. Quantitative structure-activity relationship study on some azidopyridinyl neonicotinoid insecticides for their selective affinity towards the Drosophila nicotinic receptor over mammalian α<inf>4</inf>β<inf>2</inf> receptor using electrotopological state atom index

    Drug Design and Discovery1970journal article

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  96. A new class of indole-based HDAC8 inhibitors as potential anti-lung cancer agents: in silico design, synthesis, biological assessment and binding interaction analysis

    RSC Medicinal Chemistry1970journal article

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  97. An atomic resolution description of folic acid using solid state NMR measurements

    RSC Advances1970journal article

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    0 cites

  98. Exploring indole derivatives as myeloid cell leukaemia-1 (Mcl-1) inhibitors with multi-QSAR approach: a novel hope in anti-cancer drug discovery

    New Journal of Chemistry1970journal article

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    0 cites

  99. In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

    New Journal of Chemistry1970journal article

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    0 cites

  100. An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors

    Structural Chemistry1970journal article

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  101. Exploring pyrazolo[3,4-d]pyrimidine phosphodiesterase 1 (PDE1) inhibitors: a predictive approach combining comparative validated multiple molecular modelling techniques

    Journal of Biomolecular Structure and Dynamics1970journal article

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  102. First report on the structural exploration and prediction of new BPTES analogs as glutaminase inhibitors

    Journal of Molecular Structure1970journal article

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  103. Homoisoflavonoids as potential antiangiogenic agents for retinal neovascularization

    Biomedicine and Pharmacotherapy1970journal article

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