Structural based study to identify new potential inhibitors for dual specificity tyrosine-phosphorylation- regulated kinase. - Vijay Kumar Bhardwaj; Rahul Singh; Jatin Sharma; Pralay Das; Rituraj Purohit (Comput. Methods Programs Biomed., 2020)

Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs. - Vijay Kumar Bhardwaj; Rahul Singh; Pralay Das; Rituraj Purohit (Comput. Biol. Medicine, 2021)

A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2. - Rahul Singh; Vijay Kumar Bhardwaj; Pralay Das; Rituraj Purohit (Comput. Biol. Medicine, 2021)

Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations. - Rahul Singh; Vijay Kumar Bhardwaj; Pralay Das; Dhananjay Bhattacherjee; Grigory V. Zyryanov; Rituraj Purohit (Comput. Biol. Medicine, 2022)