Rahul D. Jawarkar

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 Chemistry · 2022 · journal article

CoMSIA and POM analyses of anti-malarial activity of synthetic prodiginines

2012

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

Molecules · 2022 · journal article

RETRACTED: Repurposing food molecules as a potential BACE1 inhibitor for Alzheimer’s disease

2022

Does tautomerism influence the outcome of QSAR modeling?

2013

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

2022

Molecular drug design, synthesis and pharmacophore site identification of spiroheterocyclic compounds: Trypanosoma crusi inhibiting studies

2012

Target Specific Inhibition of Protein Tyrosine Kinase in Conjunction With Cancer and SARS-COV-2 by Olive Nutraceuticals

2022

Design, synthesis of quinolinyl Schiff bases and azetidinones as enoyl ACP-reductase inhibitors

2015

Optimization of Antimalarial Activity of Synthetic Prodiginines: <scp>QSAR</scp>,<scp> GUSAR</scp>, and Co<scp>MFA</scp> analyses

2012

Challenges and measures during management of mounting biomedical waste in COVID-19 pandemic: an Indian approach

2022

QSAR and CoMFA studies of biphenyl analogs of the anti-tuberculosis drug (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo [2,1-b][1,3]oxazine (PA-824)

2011

Design, synthesis, QSAR modelling and molecular dynamic simulations of N-tosyl-indole hybrid thiosemicarbazones as competitive tyrosinase inhibitors

2024

Investigating the role of natural flavonoids in VEGFR inhibition: Molecular modelling and biological activity in A549 lung cancer cells

2024

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 & Biodiversity · 2024 · journal article

k-NN, quantum mechanical and field similarity based analysis of xanthone derivatives as α-glucosidase inhibitors

2012

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

Molecules · 2024 · journal article

Synthesis, in vitro, and in silico studies of 7-fluorochromone based thiosemicarbazones as α-glucosidase inhibitors

2025

Computational POM and 3D-QSAR evaluation of experimental in vitro HIV-1-Integrase inhibition of amide-containing diketoacids

2012

POM as Efficient Tools to Predict and Improve Both Antibacterial and Antifungal Activity of Aryl Aldazines

2011

Synthesis of the chromone‐thiosemicarbazone scaffold as promising α‐glucosidase inhibitors: An in vitro and in silico approach toward antidiabetic drug design

2024

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

Molecules · 2022 · journal article

Identification of concealed structural alerts using QSTR modeling for Pseudokirchneriella subcapitata

2021

Molecular docking and quantitative structure–activity relationship (QSAR) analyses of indolylarylsulfones as HIV-1 non-nucleoside reverse transcriptase inhibitors

2013

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

Molecules · 2023 · journal article

Natural compounds for oxidative stress and neuroprotection in schizophrenia: composition, mechanisms, and therapeutic potential

2024

3D-QSAR Study on Coumarin Analogues as Potent Inhibitors of MAO-B using a COMFA Approach.

2010

COMFA Analysis and toxicity risk assessment of coumarin analogues as Mao-A Inhibitors: Attempting better insight in drug design

2010

Synthesis, Anti‐Alzheimer Evaluation and In Silico Study of 4‐Methoxyphenyl)Sulfonyl Indole Hybrid Thiosemicarbazones

2025

Design, Synthesis, In Vitro, and In Silico Studies of 5‐(Diethylamino)‐2‐Formylphenyl Naphthalene‐2‐Sulfonate Based Thiosemicarbazones as Potent Anti‐Alzheimer Agents

2025

Synthesis, <i>In-Silico</i>, <i>In Vitro</i> and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway

2023

POM analyses of antitrypanosomal activity of 2-iminobenzimidazoles: favorable and unfavorable parameters for drugs optimization

2012

Presuming the Probable Anti-inflammatory Mechanism of Ursolic Acid: a plant derived pentacyclic triterpenoid, using molecular docking

2011

<i>In vitro</i> and <i>in silico</i> analysis of synthesized <i>N</i>-benzyl indole-derived hydrazones as potential anti-triple negative breast cancer agents

2025

Synthesis, in silico studies and in vitro cytotoxicity evaluation of novel posaconazole derivative as a ALK TK inhibitor

2024

3D-QSAR studies on xanthone derivatives to understand pharmacological activities as MAO inhibitors.

2010

Synthesis, human carbonic anhydrase I and II inhibition, and in silico studies of 2-ethoxy-6-formylphenyl [1,1′-biphenyl]-4-sulfonate derived thiosemicarbazones

2025

A decade review of analysis of essential oils from genus Artocarpus: Its phytochemistry and pharmacology

2024

Molecular docking, QSAR, and ADME studies of some pyrrolo[1, 2-a] benzimidazole-based quinones as novel topoisomerase 2 beta (TOP2β) inhibitors

2024

In-silico studies to recognize repurposing therapeutics toward arginase-I inhibitors as a potential onco-immunomodulators

2023

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

Pharmaceuticals · 2022 · journal article

A Review: Biological Importance of Mercapto Substituted 1,2,4-triazole Derivatives

2012

In-vitro and in-silico study to assess anti breast cancer potential of N-tosyl-indole based hydrazones

2025

Cheminformatics-driven prediction of BACE-1 inhibitors: Affinity and molecular mechanism exploration

2024

Hydrazide–Hydrazones as Potential Antitubercular Agents: An Overview of the Literature (1999–2023)

2024

Synthesis and antiproliferative evaluation of novel 3,5,8-trisubstituted coumarins against breast cancer

2024

Analyzing Oxygen Atom Distribution in FDA‐Approved Drugs to Enhance Drug Discovery Strategies

2025

Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors

2024

Role of phytochemicals as potential radioprotectants

2022

Exploring the use of herbal drugs and advanced supporting techniques for wound healing

2022

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 Sciences · 2021 · journal article

Exploring interactions of 2-Amino-6-arylsulfonylbenzonitrile derivatives as nonnucleoside reverse transcriptase inhibitors of HIV-1 using docking studies

2011

Design and synthesis of pyridazinone hybrid in PEG-400 as COX-1/COX-2 inhibitor and their antioxidant study

2025

Structural, dynamic behaviour, in-vitro and computational investigations of Schiff’s bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein

2024

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and <i>in</i> - <i>vitro</i> evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

2024

QSAR and docking based lead optimization of nitrogen heterocycles for enhanced prostaglandin EP2 receptor agonistic potency

2024

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

Pharmaceuticals · 2022 · journal article

Docking Studies of few C-3 Substituted Azapteridines as Hepatitis C Virus RNA-Dependent RNA Polymerase inhibitors

2011

Targeting PI3K/AKT/mTOR signalling pathway in non-small-cell lung carcinoma: Exploring promising bioactive natural compounds as anti-cancer agents

2024

RETRACTED: Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder

2024

Carbonylbis(hydrazine‐1‐carbothioamide) derivatives as a new class of α‐glucosidase inhibitors and their mechanistic insights via molecular docking and dynamic simulations

2023

Docking Analysis of Darunavir as HIV Protease Inhibitors

2012

Synthesis, Biological Evaluation and Molecular Docking Studies of Novel 4‐Propylsulfonylpiperazines‐Based Thiosemicarbazones as Ecto‐5′‐Nucleotidase and NTPDase Inhibitors

2025

Synthesis, biological evaluation, and molecular modelling of substituted thiazolyl thiourea derivatives: A new class of prolyl oligopeptidase inhibitors

2024

Unveiling dynamics of nitrogen content and selected nitrogen heterocycles in thrombin inhibitors: a <i>ceteris paribus</i> approach

2024

QSAR modelling to predict structural features of certain sulfonamide as Urokinase-type Plasminogen Activator inhibitors

2024

Comparative Account of Diverse Regulatory Guidelines for Storage and Transportation of Pharmaceuticals

2015

Impact of tautomery of 3-(4H-1,2,4-triazol-3-ylthio)-N-phenylpropanamide on the COX-1 inhibitory mechanism

2012

From in-silico QSAR modeling to in-vitro MTT assay: experimental validation of novel uPAR leads for triple-negative breast cancer (TNBC) and skin cancer

2026

Application of chemoinformatics and molecular simulations in lead optimization targeting A549 cell proliferation for lung cancer therapy

2025

Identification of pharmacophore synergism for optimization of estrogen receptor beta binders for hormone dependent forms of breast cancer

2025

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

Journal of Molecular Graphics and Modelling · 2025 · journal article

Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB

2024

Analysis of malathion in biological samples using thin layer chromatography

2013

Characterization, evaluation of products synthesized in the interaction of 4- (N-substituted)-3-pyridyl- 5- mercapto-S-triazole with secondary amines

2011

Exploring the mechanism of Zanamivir as Anti-AIV agent by Molecular Docking and receptor based electrostatic analysis

2011

Decoding BDQ: Structural features, mechanistic action, and anti-TB Efficacy- A review

2026

Docking-Based Design, Synthesis, and Antioxidant Evaluation of Fluoxetine-Isatin Schiff Base Hybrid as Multitarget-Directed Ligand for Alzheimer’s Disease

2026

Breaking Barriers: Latest Frontiers in GPCR Structural Analysis

2026

Designing and computational studies of Novel 5-Fluorouracil hybrids as thymidylate synthase inhibitors for targeting non small cell lung cancer

2025

PyDescriptorC*: A Descriptor Calculation Tool for Decoding Chirality Cliffs and Revealing Hidden Patterns in Drug Discovery

2025

Author Correction: Multi-target in-silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors

2024

RP-HPLC Method Development and Validation of Rivaroxaban in Pharmaceutical Tablet Dosage Form

2024

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

Journal of Biomolecular Structure and Dynamics · 2024 · journal article

Modular Synthesis of Pyridazinone Hybrid in Peg-400 as Cox-1/Cox-2 Inhibitor and Their Antioxidant Study

2024

Design, Synthesis, in Vitro and Molecular Docking-Dynamics Studies of 5-(Diethylamino)-2-Formylphenyl Naphthalene-2-Sulfonate Based Thiosemicarbazones as Potent Anti-Alzheimer Agents

2024

Mechanistic QSAR analysis to predict the binding affinity of diverse heterocycles as selective cannabinoid 2 receptor inhibitor

2023

QSAR modeling approaches to identify a novel ACE2 inhibitor that selectively bind with the C and N terminals of the ectodomain

2023

Pharmacognosy, phytochemistry, pharmacology and clinical application of Ginkgo biloba

2021

A Comprehensive Review on- Plant, Animal And Micoalgea as a alternative aspect for the Production of the Biodiesel

2021

In silico and experimental identification of non ulcerogenic antiinflammatory agents: 3-Thio substituted-4,5-diaryl-4 H -1,2,4-triazoles

2014

Presuming the Probable Anti-inflammatory Mechanism of Arganins derivatives and Ursolic Acid: Plant Derived Pentacyclic Triterpenoids, Using MOE Molecular Docking and POM Virtual Screening

2014

A review on Biologically Active Mercapto 1,3,4-Oxadiazole-2-thiol Derivatives

2012

Experimental-Computational Evaluation of Antimicrobial Activity of Some β-Lactams: Advantages and limitations

2011

Investigating the interactions of FCS-304 and other Monoamine Oxidase (MAO) A Inhibitors Using Molecular Docking

2011