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Hemant Kumar Srivastava

National Institute of Pharmaceutical Education and Research GuwahatiIN
ORCID0000-0001-6589-6854
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31

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Citations
3,125

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Publications
56

About

Hemant Kumar Srivastava is a researcher at the National Institute of Pharmaceutical Education and Research Guwahati. With over 56 publications spanning from 1970 to 2023, his work focuses on quantitative structure-activity relationship (QSAR) studies, exploring molecular interactions and designing inhibitors for various biological targets.

Research areas

  • Chemistry
  • Biology
  • Materials science
  • Physics
  • Organic chemistry

Publications (56)

Sorted by most cited.

  1. Comparative QSAR study of phenol derivatives with the help of density functional theory

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    67 cites

  2. Atomic softness-based QSAR study of testosterone

    International Journal of Quantum Chemistry1970journal article

    View DOI
    52 cites

  3. QSAR study of estrogens with the help of PM3-based descriptors

    International Journal of Quantum Chemistry1970journal article

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    41 cites

  4. Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

    Organic and medicinal chemistry letters2011journal article

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    38 cites

  5. The Efficacy of Conceptual DFT Descriptors and Docking Scores on the QSAR Models of HIV Protease Inhibitors

    Medicinal Chemistry2012journal article

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    23 cites

  6. QSTR study of small organic molecules against Tetrahymena pyriformis

    QSAR and Combinatorial Science1970journal article

    View DOI
    23 cites

  7. Analogue and structure based approaches for modelling HIV-1 integrase inhibitors

    2023

    View DOI
    1 cites

  8. Artificially expanded genetic information systems (AEGISs) as potent inhibitors of the RNA-dependent RNA polymerase of the SARS-CoV-2

    Journal of Biomolecular Structure and Dynamics2022journal article

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    0 cites

  9. Peptide-like and small-molecule inhibitors against Covid-19

    Journal of Biomolecular Structure and Dynamics2021journal article

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    0 cites

  10. Selective Catalytic Synthesis of α-Alkylated Ketones and β-Disubstituted Ketones via Acceptorless Dehydrogenative Cross-Coupling of Alcohols

    Organic Letters2021journal article

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    0 cites

  11. Modeling antimalarial and antihuman African trypanosomiasis compounds: a ligand- and structure-based approaches

    Molecular Diversity2020journal article

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    0 cites

  12. Solvent-Free N-Alkylation and Dehydrogenative Coupling Catalyzed by a Highly Active Pincer-Nickel Complex

    Organometallics2020journal article

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    0 cites

  13. Electrical Power Generation from the Contrasting Interfacial Activities of Boron- and Nitrogen-Doped Reduced Graphene Oxide Membranes

    ACS Applied Nano Materials2019journal article

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    0 cites

  14. N–Alkylation of Amines Catalyzed by a Ruthenium–Pincer Complex in the Presence of in situ Generated Sodium Alkoxide

    European Journal of Organic Chemistry2019journal article

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    0 cites

  15. Stereospecific Assembly of Fused Imidazolidines via Tandem Ring Opening/Oxidative Amination of Aziridines with Cyclic Secondary Amines Using Photoredox Catalysis.

    Organic letters2019journal article

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    0 cites

  16. tert-Butyl Nitrite Mediated Synthesis of 1,2,4-Oxadiazol-5(4H)-ones from Terminal Aryl Alkenes

    Organic Letters2019journal article

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    0 cites

  17. Visible-Light-Mediated Ir(III)-Catalyzed Concomitant C3 Oxidation and C2 Amination of Indoles

    Organic Letters2019journal article

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    0 cites

  18. Phosphine-Free Well-Defined Mn(I) Complex-Catalyzed Synthesis of Amine, Imine, and 2,3-Dihydro-1H-perimidine via Hydrogen Autotransfer or Acceptorless Dehydrogenative Coupling of Amine and Alcohol

    Organometallics2019journal article

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    0 cites

  19. Efficient Pincer‐Ruthenium Catalysts for Kharasch Addition of Carbon Tetrachloride to Styrene

    Advanced Synthesis & Catalysis2019journal article

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    0 cites

  20. Geometry-Driven Iminosemiquinone Radical to Cu(II) Electron Transfer and Stabilization of an Elusive Five-Coordinate Cu(I) Complex: Synthesis, Characterization, and Reactivity with KO2

    Inorganic Chemistry2019journal article

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    0 cites

  21. Benchmarking of different molecular docking methods for protein-peptide docking

    BMC Bioinformatics2019journal article

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    0 cites

  22. Stereospecific Al-Catalysed Tandem C−N /C−Se Bond Formation of Isoselenocyanates with Aziridines: Synthesis and DFT Study

    Advanced Synthesis & Catalysis2019journal article

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    0 cites

  23. Iron-Catalyzed Arene C–H Amidation Using Functionalized Hydroxyl Amines at Room Temperature

    ACS Catalysis2018journal article

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    0 cites

  24. Evaluation of protein-ligand docking methods on peptide-ligand complexes for docking small ligands to peptides

    2017other

    View DOI
    0 cites

  25. Influence of the Local Chemical Environment in the Formation of Multicomponent Crystals of L-Tryptophan with N-Heterocyclic Carboxylic Acids: Unusual Formation of Double Zwitterions

    Crystal Growth & Design2017journal article

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    0 cites

  26. Adsorption of Various Monoterpenoids on the Surface of Graphene and Nitrogen-Doped Graphene: A DFT Based Study

    ChemistrySelect2017journal article

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    0 cites

  27. Metal-Free Sequential C(sp2)–H/OH and C(sp3)–H Aminations of Nitrosoarenes and N-Heterocycles to Ring-Fused Imidazoles

    Organic Letters2017journal article

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    0 cites

  28. A web server for analysis, comparison and prediction of protein ligand binding sites

    Biology Direct2016journal article

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    0 cites

  29. Modeling Anti-HIV Compounds: The Role of Analogue-Based Approaches

    Current Computer Aided-Drug Design2012journal article

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    0 cites

  30. DFT Based Electrophilicity Index and QSAR study of Phenols as Anti Leukaemia Agent

    American Journal of Immunology2006journal article

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    0 cites

  31. Phosphine-free pincer-ruthenium catalyzed biofuel production: high rates, yields and turnovers of solventless alcohol alkylation

    Catalysis Science & Technology1970journal article

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    0 cites

  32. Selective and high yield transformation of glycerol to lactic acid using NNN pincer ruthenium catalysts

    Chemical Communications1970journal article

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    0 cites

  33. Synthesis of β- and γ-lactam fused dihydropyrazinones from Ugi adducts via a sequential ring construction strategy

    Chemical Communications1970journal article

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    0 cites

  34. Trisulfides over disulfides: highly selective synthetic strategies, anti-proliferative activities and sustained H2S release profiles

    Chemical Communications1970journal article

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    0 cites

  35. pH-Regulated anion transport activities of bis(iminourea) derivatives across the cell and vesicle membrane

    Organic & Biomolecular Chemistry1970journal article

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    0 cites

  36. Alkali metal-ion assisted Michael addition reaction in controlled tailoring of topography in a superhydrophobic polymeric monolith

    Journal of Materials Chemistry A1970journal article

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    0 cites

  37. Secondary amine salt catalyzed controlled activation of 2-deoxy sugar lactols towards alpha-selective dehydrative glycosylation

    Organic & Biomolecular Chemistry1970journal article

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    0 cites

  38. Exceptional control on physical properties of a polymeric material through alcoholic solvent-mediated environment-friendly Michael addition reaction

    Green Chemistry1970journal article

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    0 cites

  39. Energy Decomposition Analysis of Cation-pi, Metal Ion-Lone Pair, Hydrogen Bonded, Charge-Assisted Hydrogen Bonded, and pi-pi Interactions

    Journal of Computational Chemistry1970journal article

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    0 cites

  40. Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives

    Journal of Biomolecular Structure & Dynamics1970journal article

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    0 cites

  41. Stereoelectronic Effect of Curved Aromatic Structures: Favoring the Unexpected endo Conformation of Benzylic-Substituted Sumanene

    Angewandte Chemie-International Edition1970journal article

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    0 cites

  42. Calculation of transition dipole moment in fluorescent proteins - Towards efficient energy transfer

    Physical Chemistry Chemical Physics1970journal article

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    0 cites

  43. Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches

    Journal of Chemical Information and Modeling1970journal article

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    0 cites

  44. Comparison of Computational Methods to Model DNA Minor Groove Binders

    Journal of Chemical Information and Modeling1970journal article

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    0 cites

  45. Viability of Clathrate Hydrates as CO(2) Capturing Agents: A Theoretical Study

    Journal of Physical Chemistry A1970journal article

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    0 cites

  46. Can DFT Methods Correctly and Efficiently Predict the Coordination Number of Copper(I) Complexes? A Case Study

    Journal of Computational Chemistry1970journal article

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    0 cites

  47. Quinazolinone linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates: Design, synthesis and biological evaluation as potential anticancer agents

    Bioorganic and Medicinal Chemistry1970journal article

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    0 cites

  48. Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via 'click' chemistry and their DNA-binding studies

    Tetrahedron1970journal article

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    0 cites

  49. A comparative QSPR study of alkanes with the help of computational chemistry

    Bulletin of the Korean Chemical Society1970journal article

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    0 cites

  50. Comparison of amine-induced cyclization of 6-chloro-1-hexynylphosphonate and isobutyl 7-chlorohept-2-ynoate

    Tetrahedron1970journal article

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    0 cites

  51. Novel applications of atomic softness and QSAR study of testosterone derivatives

    Medicinal Chemistry Research1970journal article

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    0 cites

  52. Formation of diethyl 2-amino-1-cyclopentenylphosphonates: A simple synthesis with a unique mechanism

    Journal of Organic Chemistry1970journal article

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    0 cites

  53. Semiempirical QSAR study and ligand receptor interaction of estrogens

    Molecular Diversity1970journal article

    View DOI
    0 cites

  54. DFT-based QSAR study of testosterone and its derivatives

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  55. Novel application of softness parameter for regioselectivity and reaction mechanism

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

    0 cites

  56. DFT Based Atomic Softness and Its Application in Site Selectivity

    QSAR and Combinatorial Science1970journal article

    0 cites