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Author

S. Nilewar

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Open access Sep 2026

Magnetically recoverable WFe2O4/rGO catalyzed green synthesis of thiadiazolo[2,3-b] quinazolin-6(7H)-one derivatives: structural, DFT, and molecular docking studies

A facile, one-pot multicomponent protocol is reported for the synthesis of biologically active thiadiazolo[2,3-b] quinazolin-6(7H)-one derivatives from 2-amino-5-phenyl-1,3,4-thiadiazole, dimedone, and substituted aromatic aldehydes, catalyzed by magnetic WFe2O4/rGO NPs synthesized via a hydrothermal route. The catalys...

Varsharani S. More, Vaibhav B. Sankpal, Asha D. Patil et al. · 0 citations
Review Open access Aug 2026

Phytochemical diversity and therapeutic potential of Verbesina metabolites: a critical review of sesquiterpene lactones and translational feasibility

This review critically assesses the translational potential of Verbesina metabolites, exposes current methodological limitations in the literature, and highlights clear directions for bioassay-guided isolation and chemical optimization as next-generation anti-resistance scaffolds.

Karla Irazú Ventura-Hernández, T. Pawar, F. R. Ramos-Morales et al. · 0 citations
Open access Jul 2026

QSAR-ML- and Metadynamics-Guided Design of Symmetrical Bis-Indanones to Overcome Mutational Anchor Loss in Acetylcholinesterase

These results demonstrate that symmetrical dual-site targeting, combined with dynamic thermodynamic locking, provides a resilient framework to overcome mutational resistance in AChE inhibitors.

Ghazala Muteeb, Shrikant S. Nilewar, Mohammad Aatif et al. · 0 citations
Review Open access Jul 2026

Molecular Docking and Simulation Studies in Drug Discovery: Principles, Applications, and Current Limitations

This comprehensive review examines the fundamental principles underlying molecular docking and molecular dynamics simulations, their diverse applications in pharmaceutical development, and the significant limitations that currently constrain their predictive accuracy and applicability.

Perli.Kranti Kumar, S. Nilewar · 0 citations

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