Design, synthesis, characterization, in vitro cytotoxic, antimicrobial, antioxidant studies, DFT, thermal and molecular docking evaluation of biocompatible Co(II) complexes of N4O4-macrocyclic ligands. - Subhash; Manish Kumar; Anita Phor; Monika Gupta; Ashu Chaudhary (Comput. Biol. Chem., 2024)

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. - Khushboo; Manisha; Sanchita Aggarwal; Subhash; Neera Raghav; Heena Dahiya; Nitika Mor (Comput. Biol. Chem., 2025)