MedChemExpress compounds prevent neuraminidase N1 via physics- and knowledge-based methods

Chúng tôi vui mừng thông báo rằng TS. Ngô Sơn Tùng và các đồng nghiệp gần đây đã xuất bản công trình của họ có tựa đề "MedChemExpress compounds prevent neuraminidase N1 via physics- and knowledge-based methods" trên tạp chí RSC advances.

Tóm tắt:

Influenza A viruses spread out worldwide, causing several global concerns. Hence, discovering neuraminidase inhibitors to prevent the influenza A virus is of great interest. In this work, a machine learning model was employed to evaluate the ligand-binding affinity of ca. 10000 compounds from the MedChemExpress (MCE) database for inhibiting neuraminidase. Atomistic simulations, including molecular docking and molecular dynamics simulations, then confirmed the ligand-binding affinity. Furthermore, we clarified the physical insights into the binding process of ligands to neuraminidase. It was found that five compounds, including micronomicin, didesmethyl cariprazine, argatroban, Kgp-IN-1, and AY 9944, are able to inhibit neuraminidase N1 of the influenza A virus. Ten residues, including Glu119, Asp151, Arg152, Trp179, Gln228, Glu277, Glu278, Arg293, Asn295, and Tyr402, may be very important in controlling the ligand-binding process to N1.