Programme

P.40 -- Poster, VCTP-48

Date: Thursday, 3 August 2023

Time: 08:30 - 10:00

Identifying inhibitors of NSP16-NSP10 of SARS-CoV-2 from large databases

Nguyen Quoc Thai (1), Hoang Linh Nguyen (2), Mai Suan Li (3)

(1) Dong Thap University, Cao Lanh 870000, Vietnam (2) Institute of Fundamental and Applied Sciences, Duy Tan University, Ho Chi Minh City 700000, Vietnam (3) Institute of Physics, Polish Academy of Sciences, Warsaw, Poland

The COVID-19 pandemic, which has already claimed millions of lives, continues to pose a serious threat to human health, requiring the development of new effective drugs. Non-structural proteins of SARS-CoV-2 play an important role in viral replication and infection. Among them, NSP16 (non-structured protein 16) and its cofactor NSP10 (non-structured protein 10) perform C2'-O methylation at the 5' end of the viral RNA, which promotes efficient virus replication. Therefore, the NSP16-NSP10 complex becomes an attractive target for drug development. Using a multi-step virtual screening protocol which includes Lipinski’s rule, docking, steered molecular dynamics and umbrella sampling, we searched for potential inhibitors from the PubChem and anti-HIV databases. It has been shown that CID 135566620 compound from PubChem is the best candidate with an inhibition constant in the sub-μM range. The Van der Waals interaction was found to be more important than the electrostatic interaction in the binding affinity of this compound to NSP16-NSP10. Further in vitro and in vivo studies are needed to test the activity of the identified compound against COVID-19.

Presenter: Nguyen Quoc Thai