Author

Nandan Dixit

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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

Decaprenylphosphoryl‐β‐D‐ribose‐2′‐epimerase (DprE1) represents a confirmed target for both covalent and noncovalent antituberculosis agents. In the present study, an integrated computational methodology that involves pharmacophore modeling, virtual screening, pharmacophore‐based design, ensemble docking, molecular d...

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