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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.
Drug similarity and structure-based screening of medicinal compounds to target macrodomain-I from SARS-CoV-2 to rescue the host immune system: a molecular dynamics study.
Babar Z, Khan M, Zahra M, Anwar M, Noor K, Hashmi HF, Suleman M, Waseem M, Shah A, Ali S, Ali SS. Babar Z, et al. Among authors: khan m. J Biomol Struct Dyn. 2022 Jan;40(1):523-537. doi: 10.1080/07391102.2020.1815583. Epub 2020 Sep 8. J Biomol Struct Dyn. 2022. PMID: 32897173 Free PMC article.
Hantavirus: The Next Pandemic We Are Waiting For?
Khan A, Khan M, Ullah S, Wei DQ. Khan A, et al. Among authors: khan m. Interdiscip Sci. 2021 Mar;13(1):147-152. doi: 10.1007/s12539-020-00413-4. Epub 2021 Jan 24. Interdiscip Sci. 2021. PMID: 33486690 Free PMC article.
Structural communication fingerprinting and dynamic investigation of RBD-hACE2 complex from BA.1 × AY.4 recombinant variant (Deltacron) of SARS-CoV-2 to decipher the structural basis for enhanced transmission.
Wang J, Fatima Muhammad S, Aman S, Khan A, Munir S, Khan M, Mohammad A, Waheed Y, Munir M, Guo L, Chen L, Wei DQ. Wang J, et al. Among authors: khan a, khan m. J Biomol Struct Dyn. 2023 Sep-Oct;41(16):7665-7676. doi: 10.1080/07391102.2022.2123399. Epub 2022 Sep 21. J Biomol Struct Dyn. 2023. PMID: 36129018
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