Sàng lọc các hợp chất có tác dụng điều trị bệnh Covid-19 dựa trên mô hình in silico theo tác dụng ức chế protein S của virus SARS-CoV-2

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Covid-19 is an infectious disease causing acute inflammation of the respiratory tract and can induce deadth by SARS-CoV-2 virus infection. Protein S (Spike protein) plays an important role in the penetration of the virus into the host cell through bingding to angiotensin II converting enzyme. Protein S inhibitor is an effective method to treat Covid-19 disease. In this study, we used an in silico virtual screening model to evaluate the protein S inhibitory activity of natural compounds and drugs. We compared with hydroxychloroquine, which it has been used in clinical for treatment of Covid-19 disease. We have collected 41 compounds and evaluated the protein S inhibitory effect in silico. Our results showed that 37/41 compounds have stronger protein S inhibitory activity than hydroxychloroquine. Five compounds strongest are rutin, dolutegravir, emblicanin A, lithospermic acid and modin. Specially, rutin is the natural compound which has the highest inhibitory ability, could be potential drug for the Covid-19 treatment.

Keywords: SARS-CoV-2, Covid-19, spike protein, molecular docking, in silico.

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