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Rahul D. Jawarkar

Devi Ahilya VishwavidyalayaIN
ORCID0000-0003-3563-6642
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15

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Citations
803

via OpenAlex

Publications
13

About

Rahul D. Jawarkar is an academic researcher affiliated with Devi Ahilya Vishwavidyalaya, focused on developing QSAR models and virtual screening techniques for identifying novel hits in various biological systems. His research spanned over 13 years (2013-2025), during which he published multiple papers on topics such as molecular docking, MD simulation, and MMGBSA studies, exploring pharmacophoric features of potential therapeutic leads.

Research areas

  • Chemistry
  • Stereochemistry
  • Medicine
  • Biology
  • Biochemistry

Publications (13)

Sorted by most cited.

  1. QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches

    Arabian Journal of Chemistry2022journal article

    View DOI
    48 cites

  2. QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads

    Molecules2022journal article

    View DOI
    39 cites

  3. Does tautomerism influence the outcome of QSAR modeling?

    2013

    View DOI
    28 cites

  4. Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches

    2022

    View DOI
    27 cites

  5. QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA

    Molecules2022journal article

    View DOI
    13 cites

  6. Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis

    Pharmaceuticals2022journal article

    View DOI
    7 cites

  7. Synergizing GA-XGBoost and QSAR modeling: Breaking down activity cliffs in HDAC1 inhibitors

    Journal of Molecular Graphics and Modelling2025journal article

    View DOI
    0 cites

  8. Computational Exploration of Naturally Occurring Flavonoids as TGF‐β Inhibitors in Breast Cancer: Insights from Docking and Molecular Dynamics Simulations and In‐vitro Cytotoxicity Study

    Chemistry & Biodiversity2024journal article

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    0 cites

  9. In silico study to recognize novel angiotensin-converting-enzyme-I inhibitors by 2D-QSAR and constraint-based molecular simulations

    Journal of Biomolecular Structure and Dynamics2024journal article

    View DOI
    0 cites

  10. Chemical Composition of <i>Piper nigrum</i> L. Cultivar Guajarina Essential Oils and Their Biological Activity

    Molecules2024journal article

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    0 cites

  11. Theoretical and Anti-<i>Klebsiella pneumoniae</i> Evaluations of Substituted 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide and Imidazopyridine Hydrazide Derivatives

    Molecules2023journal article

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    0 cites

  12. Mechanistic Analysis of Chemically Diverse Bromodomain-4 Inhibitors Using Balanced QSAR Analysis and Supported by X-ray Resolved Crystal Structures

    Pharmaceuticals2022journal article

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    0 cites

  13. QSAR, pharmacophore modeling and molecular docking studies to identify structural alerts for some nitrogen heterocycles as dual inhibitor of telomerase reverse transcriptase and human telomeric G-quadruplex DNA

    Future Journal of Pharmaceutical Sciences2021journal article

    View DOI
    0 cites