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Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro).
Khan A, Ali SS, Khan MT, Saleem S, Ali A, Suleman M, Babar Z, Shafiq A, Khan M, Wei DQ. Khan A, et al. Among authors: khan mt, khan m. J Biomol Struct Dyn. 2021 Aug;39(13):4659-4670. doi: 10.1080/07391102.2020.1779128. Epub 2020 Jun 18. J Biomol Struct Dyn. 2021. PMID: 32552361 Free PMC article.
Structural-dynamic insights into the H. pylori cytotoxin-associated gene A (CagA) and its abrogation to interact with the tumor suppressor protein ASPP2 using decoy peptides.
Junaid M, Shah M, Khan A, Li CD, Khan MT, Kaushik AC, Ali A, Mehmood A, Nangraj AS, Choi S, Wei DQ. Junaid M, et al. Among authors: khan mt, khan a. J Biomol Struct Dyn. 2019 Sep;37(15):4035-4050. doi: 10.1080/07391102.2018.1537895. Epub 2018 Dec 5. J Biomol Struct Dyn. 2019. PMID: 30328798
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