Nghiên cứu các hợp chất từ Eclipta prostrata có tiềm năng ức chế enzyme RNA-dependent RNA polymerase (RdRp) của virus Sars-CoV-2 bằng phương pháp Docking phân tử

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Tác giả: Quan Quốc Đăng, Hồ Thiên Hoàng, Bùi Đình Thạch, Nguyễn Thị Uyên Thanh

Ngôn ngữ: vie

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí khoa học Đại học Mở Thành phố Hồ Chí Minh - Kỹ thuật và Công nghệ, 2023

Mô tả vật lý: tr.13-26

Bộ sưu tập: Metadata

ID: 345654

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Covid-19 đã và đang diễn ra do Sars-CoV-2 đã tạo ra đạidịch toàn cầu và vẫn chưa đến hồi kết thúc. Nghiên cứu này sửdụng phương pháp docking phân tử để sàng lọc các hợp chất từEclipta prostrata có tiềm năng bất hoạt enzyme RNA-dependentRNA polymerase (RdRp) của virus Sars-CoV-2, một enzyme quantrọng trong việc sao chép của virus. Nghiên cứu này đã đánh giámột thư viện bao gồm 55 hợp chất tự nhiên từ E. prostrata chốnglại protein RdRp. Trong đó, năm hợp chất tiềm năng có thể kết hợpvới RdRp chủ yếu bằng các tương tác hydro giữa các hợp chất vàcác nhóm amino acid nằm ở vùng trung tâm hoạt động của RdRpbao gồm: echinocystis acid (T21), eclalbasaponin I (T22),ecliptasaponin A (T23), oleanolic acid (T41) và ursolic acid (T52).Sự tương tác này có tiềm năng bất hoạt enzyme RdRp, cản trở sựnhân bản của virus. Nghiên cứu này có tiềm năng mở ra cơ hội chophát triển các thuốc chống Covid-19 từ các hợp chất tự nhiên.The Covid-19 pandemic has emerged as a global healthcrisis, with no definitive end in sight. In this study, moleculardocking was employed to screen compounds derived from Ecliptaprostrata for their potential inhibitory effects on the RNAdependent RNA polymerase (RdRp) enzyme of the Sars-CoV-2virus. RdRp plays a crucial role in the replication of the virus. Alibrary consisting of 55 natural compounds from E. prostrata wasevaluated for their anti-RdRp activity. Among them, five potentialcompounds exhibited the ability to interact primarily with RdRpthrough hydrophobic interactions with amino acid groups located inthe active site region of RdRp. These compounds includeechinocystis acid (T21), eclalbasaponin I (T22), ecliptasaponin A(T23), oleanolic acid (T41), and ursolic acid (T52). Theseinteractions have the potential to render the RdRp enzyme inactive,thereby impeding viral replication. This research holds promise forthe development of Covid-19 therapeutics using natural compounds.

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