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Article

In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19

1
Department of Biology, Faculty of Science, University of Ottawa, 30 Marie Curie, P.O. Box 450, Station A, Ottawa, ON K1N 6N5, Canada
2
Department of Chemistry, Faculty of Sciences, University of Hormozgan, Bandar Abbas 71961, Iran
3
Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, CT 06519, USA
4
Ottawa Institute of Systems Biology, University of Ottawa, Ottawa, ON K1H 8M5, Canada
*
Author to whom correspondence should be addressed.
Academic Editors: Giuseppe Zanotti and Zhongzhou Chen
Int. J. Mol. Sci. 2022, 23(13), 6889; https://doi.org/10.3390/ijms23136889
Received: 6 June 2022 / Revised: 17 June 2022 / Accepted: 18 June 2022 / Published: 21 June 2022
(This article belongs to the Special Issue Frontiers in Structural Biology)
Treatment options for Coronavirus Disease 2019 (COVID-19) remain limited, and the option of repurposing approved drugs with promising medicinal properties is of increasing interest in therapeutic approaches to COVID-19. Using computational approaches, we examined griseofulvin and its derivatives against four key anti-SARS-CoV-2 targets: main protease, RdRp, spike protein receptor-binding domain (RBD), and human host angiotensin-converting enzyme 2 (ACE2). Molecular docking analysis revealed that griseofulvin (CID 441140) has the highest docking score (–6.8 kcal/mol) with main protease of SARS-CoV-2. Moreover, griseofulvin derivative M9 (CID 144564153) proved the most potent inhibitor with −9.49 kcal/mol, followed by A3 (CID 46844082) with −8.44 kcal/mol against M protease and ACE2, respectively. Additionally, H bond analysis revealed that compound A3 formed the highest number of hydrogen bonds, indicating the strongest inhibitory efficacy against ACE2. Further, molecular dynamics (MD) simulation analysis revealed that griseofulvin and these derivatives are structurally stable. These findings suggest that griseofulvin and its derivatives may be considered when designing future therapeutic options for SARS-CoV-2 infection. View Full-Text
Keywords: COVID-19; griseofulvin; griseofulvin derivatives; docking; drug repurposing; molecular dynamics; SARS-CoV-2 COVID-19; griseofulvin; griseofulvin derivatives; docking; drug repurposing; molecular dynamics; SARS-CoV-2
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MDPI and ACS Style

Aris, P.; Mohamadzadeh, M.; Wei, Y.; Xia, X. In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19. Int. J. Mol. Sci. 2022, 23, 6889. https://doi.org/10.3390/ijms23136889

AMA Style

Aris P, Mohamadzadeh M, Wei Y, Xia X. In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19. International Journal of Molecular Sciences. 2022; 23(13):6889. https://doi.org/10.3390/ijms23136889

Chicago/Turabian Style

Aris, Parisa, Masoud Mohamadzadeh, Yulong Wei, and Xuhua Xia. 2022. "In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19" International Journal of Molecular Sciences 23, no. 13: 6889. https://doi.org/10.3390/ijms23136889

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