A virtual screening of Withaniasomnifera compounds using ADMET predictions, molecular docking, MD simulation and DFT calculations: Withasomniferol C an effective drug and potent inhibitor of anti-inflammatory targets.

Wed, 01 Jan 2025 00:00:00 +0100

Khushboo, Manisha, Sanchita Aggarwal, Subhash, Neera Raghav, Heena Dahiya, Nitika Mor:
A virtual screening of Withaniasomnifera compounds using ADMET predictions, molecular docking, MD simulation and DFT calculations: Withasomniferol C an effective drug and potent inhibitor of anti-inflammatory targets. Comput. Biol. Chem. 118: 108488 (2025)