Sàng lọc in silico các chất ức chế Mpro ở SAR-CoV-2 từ quả cà dại hoa trắng Solanum torvum Sw. Solanaceae

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Tác giả: Bích Ngọc Giàu Lư, Vũ Thụy Vy Nguyễn, Thiện Vy Phan

Ngôn ngữ: vie

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí Khoa học và Công nghệ - Đại học Nguyễn Tất Thành, 2023

Mô tả vật lý: tr.54

Bộ sưu tập: Metadata

ID: 347416

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Các biến thể SARS-CoV-2 mới làm gia tăng tình trạng lây nhiễm, đồng thời làm giảm hiệu quả của vaccine và thuốc điều trị. Quả Solanum torvum được chứng minh có tiềm năng kháng virus. Sàng lọc ảo nhằm tìm kiếm các hợp chất kháng SARS-CoV-2 từ quả S. torvum là con đường hiệu quả giúp tiết kiệm thời gian và chi phí. 91 chất đã được công bố có trong quả S. torvum được tiến hành docking trên protease chính Mpro (6LU7). 5 chất có điểm số docking tốt nhất là quercetin, torvanol A, rutin, acid clorogenic và acid 4-O-caffeoyl quinic. Mô phỏng động lực học phân tử (MD) trong 50 ns cho thấy quercetin và acid clorogenic có khả năng gắn kết tốt vào Mpro (DGbind là −18,02 và −16,51 kcal/mol, tương ứng). Đánh giá ADMET cho thấy hai chất này ít độc tính và thích hợp dùng đường uống. Mô hình docking phân tử và mô phỏng MD đã xây dựng có khả năng sàng lọc tốt các chất ức chế Mpro, phù hợp với các nghiên cứu trước đây và có thể ứng dụng trong sàng lọc các hợp chất tự nhiên.The emergency of novel SARS-CoV-2 variants may cause the incresing of infection rates and vaccine resistance. Some previous studies have suggested that Solanum torvum fruit may have antiviral activity. Therefore, the application of computer-aided drug design to discover the potential SARS-CoV-2 antiviral compounds is a cost-effective and time-saving strategy. The database included 91 substances found in S. torvum fruit collected from 14 scientific articles, which were docked into the main protease Mpro of SARS-CoV-2 wild-type strain. 5 substances with the best docking results were quercetin, torvanol A, rutin, chlorogenic acid and 4-O-caffeoyl quinic acid. The MD analysis indicated that the complex of quercetin - Mpro and chlorogenic acid - Mpro were stable and had good binding ability (Gbind of (−18,02 ± 2,46 and −16,51 ± 5,43) kcal/mol, respectively) during 50 ns simulation. The ADMET prediction showed that both substances were less toxic and suitable for oral administration. The results of this research demonstrate that the molecular docking model and MD simulation have a good ability to screen Mpro potential inhibitors. This is consistent with previous studies and suggests that these methods can be applied in the screening of natural compounds.

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