Journal of Medicinal Materials, 2020, Vol. 25, No. 5 (pp. 259 - 265)
SCREENING COMPOUNDS FOR TREATING SARS-COV-2 DISEASE BASED ON INHIBITING MAIN PROTEASE OF SARS-COV-2 VIRUS
IN SILICO MODEL
Bui Thanh Tung*, Nguyen Hong Nhung, Ta Thi Thu Hang, Vu Khanh Linh, Nguyen Thi Hai Yen
VNU School of Medicine and Pharmacy, Vietnam National University, Hanoi, Vietnam
*Corresponding author: tungasia82@gmail.com
(Received September 14th, 2020)
Summary
Screening Compounds for Treating SARS-COV-2 Disease Based on Inhibiting Main Protease
of SARS-CoV-2 Virus In silico Model
Using main protease inhibitor has been an effective method to treat Covid-19 disease because it plays an important role in the replication of virus. In this study, we used an in silico model to evaluate the main protease inhibitory activity of drugs and natural compounds, using X77, a co-crystal ligand which inhibits main protease, as a control compound. Our study has collected 51 natural bioactive compounds and 28 chemically synthesized drugs to evaluate the inhibitory effect of main protease in silico. The results showed that 15 compounds have higher ability to inhibit main protease than X77. Notably, 7 compounds with the most powerful inhibitory ability of main protease are olaparib (-9.1 kcal/mol), NADH (-9.0 kcal/mol), tegobuvir (-9.0 kcal/mol), amentoflavone (-9.8 kcal/mol), punigluconin (-9.2 kcal/mol), amarogentin (-9.1 kcal/mol) and emblicanin A (-9.0 kcal/mol). Among of these compounds, amentoflavone is the natural compound with the highest inhibitory ability, which could be potential to become Covid-19 treatment drug.
Keywords: SARS-CoV-2, Main protease, In silico, Amentoflavone, Covid-19.
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