Partha Pratim Roy

Guru Ghasidas Vishwavidyalaya — India

Computer Science · Physical Sciences

29h-index4.7kcitations143works3.22yr avg
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Research Topics

Computational Drug Discovery Methods(57), Synthesis and biological activity(18), Pharmacogenetics and Drug Metabolism(14), Click Chemistry and Applications(12), Pesticide Residue Analysis and Safety(9)

Publications143 total

Therapeutic potential of Oxalis corniculata in circumventing Alzheimer's disease through in vitro and in silico investigations
Journal of Ethnopharmacology·2026
A computational-based search of natural product derived multi-target ligands for the management of Alzheimer’s and Parkinson’s disease using structure-based pharmacophore modelling, virtual screening, MD docking, free energy analysis, ADMET profiling and DFT studies
SAR and QSAR in environmental research·2025
QSAR, q-RASAR and intelligent consensus-based predictions of agrochemicals for Tomato (Solanum lycopersicum) phytotoxicity: risk assessment, food safety and sustainability
Toxicology and Environmental Health Sciences·2025· 1 cited
1,3,4‐Thiadiazole Derivatives as VEGFR‐2 Inhibitors and Its Molecular Insight for Cancer Therapy
Chemistry & Biodiversity·2025· 2 cited
Machine learning-based structural analysis of OATP1B1 interactors/non-interactors: Discriminating toxic and non-toxic alerts for transporter-mediated toxicity
Computational Toxicology·2025· 1 cited
Predictive QSAR Models Followed by Toxicity, Molecular Docking, and Molecular Dynamics Simulation in Search of Azole Derivatives as AChE Inhibitors for the Treatment of Alzheimer's Disease
Journal of Chemometrics·2025· 1 cited
Author response for "Rhodamine and functionalised azobenzene condensed fluorescent <i>turn on</i> novel receptor for the selective and sensitive detection of Hg<sup>2+</sup>: a combined experimental and theoretical study"
2025
Discovery of novel 1,3,4-oxadiazole derivatives as anticancer agents targeting thymidine phosphorylase: pharmacophore modelling, virtual screening, molecular docking, ADMET and DFT analysis
SAR and QSAR in environmental research·2025· 5 cited
When Antifungals Attack: Terbinafine Associated Thrombotic Thrombocytopenic Purpura (TTP)
American Journal of Respiratory and Critical Care Medicine·2025· 1 cited
Discovery of newer 1,3,4-Oxadiazole clubbed Isoindoline-1,3-dione derivatives as potential anticancer agents: Design, machine learning, synthesis, molecular docking, ADMET, DFT and MD simulation
Computational Biology and Chemistry·2025· 7 cited
Considering Opportunities and Challenges When Implementing the Model Master File Framework – a Meeting Report
Pharmaceutical Research·2025Open Access
Current Perspectives on Pyrazole Scaffolds and Their Potential Impact on Alzheimer's Disease
2025
Exploring QSTR and q-RASTR modeling of agrochemical toxicity on cabbage for environmental safety and human health
Environmental Science and Pollution Research·2025· 2 cited
<b>Combinatorial Design of Imidazole/Triazole Linked Aryl-Substituted Derivatives as CYP17 Inhibitors Exploring Hansch and Molecular Docking Approach</b>
Medinformatics·2025· 3 citedOpen Access
Multilayered screening for multi-targeted anti-Alzheimer’s and anti-Parkinson’s agents through structure-based pharmacophore modelling, MCDM, docking, molecular dynamics and DFT: a case study of HDAC4 inhibitors
In Silico Pharmacology·2025· 8 citedOpen Access
Unraveling the synthetic strategy, structure activity relationship of azetidinones: Insights into their multidrug and toxin extrusion protein (MATE transporter) inhibition facilitating drug development against MDR
Bioorganic Chemistry·2025· 1 cited
Effect of π⋯π interactions on the conductivity of two 1D coordination polymers through one-pot crystallization
CrystEngComm·2025
Combinatorial Design of Imidazole/Triazole Linked Aryl-Substituted Derivatives as CYP17 Inhibitors Exploring Hansch and Molecular Docking Approach
Medinformatics·2025Open Access
Fungicidal SDH Inhibitors in Agriculture: Regulation and Future Perspectives
2025· 2 cited
Rhodamine and functionalised azobenzene condensed fluorescent <i>turn on</i> novel receptor for the selective and sensitive detection of Hg <sup>2+</sup> : a combined experimental and theoretical study
RSC Advances·2025· 3 citedOpen Access
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Frequent Co-authors

Jagadish Singh(18), Kunal Roy(14), Purusottam Banjare(12), Balaji Wamanrao Matore(11), David J. Waxman(4), Paola Gramatica(4), Simona Kovarich(4), Ester Papa(4), Shalini Bajaj(4), Anjali Murmu(4), Stefano Cassani(3), Arun P. Kulkarni(3), Indrani Mitra(2), Liang Zhao(2), Wallace P. Adams(2), Günther Hochhaus(2), Sau L. Lee(2), Svetlana Lyapustina(2), Dennis O’Connor(2), Tushar Shah(2)