The COVID-19 pandemic caused by SARS-CoV-2 has created an urgent need for effective therapeutics and vaccines. This study aimed to investigate the inhibitory activity of Acacia nilotica, a medicinal plant commonly used to treat various diseases in tropical and subtropical regions, against SARS-CoV-2 main proteases (Mpro) and spike proteins.
Based on published literature, 22 compounds derived from Acacia nilotica were selected and assessed for their drug likeliness using Lipinski's rule of five and the SwissADME web tool. The compounds that fulfilled Lipinski's rule were subjected to molecular docking with Mpro (PDB ID: 6LU7) and spike proteins (PDB ID: 6LXT) using the Molecular Operating Environment software MOE.
Among the 13 compounds docked with the main proteases and spike proteins of SARS-CoV-2, catechin-5-O-gallate, catechin-7-gallate, cetechin-3-O-gallate, cetechin-4-O-gallate, and gallocatechin-7-gallate was demonstrated superior inhibitory activity against Mpro and spike proteins compared to hydroxychloroquine, dexamethasone, and favipiravir.
These findings indicate Acacia nilotica's potential as a source for developing specific therapeutic agents against SARS-CoV-2, pending further validation through wet lab experiments.
Birincil Dil | İngilizce |
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Konular | Moleküler Görüntüleme |
Bölüm | Research Article |
Yazarlar | |
Erken Görünüm Tarihi | 7 Haziran 2024 |
Yayımlanma Tarihi | |
Gönderilme Tarihi | 19 Aralık 2023 |
Kabul Tarihi | 18 Nisan 2024 |
Yayımlandığı Sayı | Yıl 2024 Cilt: 8 Sayı: 4 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)