Author

Saumya K. Patel

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Open access Sep 2026

Structure‐Guided In Silico Design of DprE1 Inhibitors Using Pharmacophore Modeling, Molecular Dynamics Simulations, ADME, and DFT Calculations

Compound 22 was computationally prioritized as a promising noncovalent DprE1‐binding candidate requiring further structural optimization and experimental validation and was computationally prioritized as a promising noncovalent DprE1‐binding candidate.

Priyal Vasani, Angik Patel, Saumya K. Patel et al. · ChemistrySelect · 0 citations

Jul 2026

Design, synthesis, antimicrobial evaluation, and molecular dynamics-based computational investigation of novel imidazole-based FabI-targeted derivatives with antioxidant, DNA nicking, and cytotoxicity studies.

Overall, BS3 was identified as a potential lead compound for further optimization as an antimicrobial agent and demonstrated concentration-dependent cytotoxicity with acceptable cell viability at lower concentrations.

Bhargav Devliya, Bimalkumar Patel, Shreya J. Chauhan et al. · Bioorganic chemistry (Print) · 1 citation

Aug 2026

Design, synthesis, anticancer evaluation, and molecular dynamics-based computational investigation of novel pyrimidine-benzothiazole/phenyl hybrid-based VEGFR-2-targeted derivatives with antioxidant, DNA nicking, DNA interaction, and cytotoxicity studies.

Overall, K12 emerged as the most promising lead compound, combining potent antiproliferative activity, high selectivity, efficient DNA-binding characteristics, and robust computational performance, highlighting its potential for further development as a novel anticancer agent.

Karan Kamle, Shreyansh R. Mevada, Reena Hirani et al. · Bioorganic chemistry (Print) · 0 citations