Computational Docking Study of Calanolides as Potential Inhibitors of SARS-CoV-2 Main Protease
Тип публікації :
Стаття
Дата випуску :
2022
Автор(и) :
Benalia, Abdelkrim
Abdeldjebar, Hasnia
Badji , Taqiy Eddine
Мова основного тексту :
Англійська
eKNUTSHIR URL :
Том :
10
Випуск :
1
ISSN :
2312-3222
Початкова сторінка :
48
Кінцева сторінка :
59
Цитування :
[APA 7] Benalia, A., Abdeldjebar, H., & Badji, T. E. (2022). Computational Docking Study of Calanolides as Potential Inhibitors of SARS-CoV-2 Main Protease. French-Ukrainian Journal of Chemistry, 10(1), 48–59. https://doi.org/10.17721/fujcV10I1P48-59
[ДСТУ] Benalia A., Abdeldjebar H., Badji T. E. Computational Docking Study of Calanolides as Potential Inhibitors of SARS-CoV-2 Main Protease. French-Ukrainian Journal of Chemistry. 2022. Vol. 10, no. 1. P. 48—59. DOI: 10.17721/fujcV10I1P48-59 (date of access: 25.07.2026).
Despite the nationwide effort provided to combat the COVID-19 pandemic, we have yet to approve a specific antiviral treatment against the SARS-CoV-2. We have studied the molecular interactions between two anti-HIV-1 natural drugs, +(-) calanolide A and -(-) calanolide B, and the active site of 3CLpro through a computational docking method. Our promising results show that the two compounds of this study are potential inhibitors of the SARS-CoV-2 3CLpro through strong binding to its catalytic dyad. Considering its progress in clinical trials as an anti-HIV-1 treatment, we suggest that +(-) calanolide A is a good candidate for the treatment of COVID-19.
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