Author

S. Nilewar

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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, S. Nilewar, Mohammad Aatif et al. · Pharmaceuticals · 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 · Indian Journal of Pharmaceut... · 0 citations