2. Academic Validation
  3. MedChemExpress compounds prevent neuraminidase N1 via physics- and knowledge-based methods

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

  • RSC Adv. 2024 Jun 12;14(27):18950-18956. doi: 10.1039/d4ra02661f.
Quynh Mai Thai 1 2,  Trung Hai Nguyen 1 2,  Huong Thi Thu Phung 3,  Minh Quan Pham 4 5,  Nguyen Kim Tuyen Pham 6,  Jim-Tong Horng 7,  Son Tung Ngo 1 2
Affiliations

Affiliations

  • 1 Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University Ho Chi Minh City Vietnam ngosontung@tdtu.edu.vn.
  • 2 Faculty of Pharmacy, Ton Duc Thang University Ho Chi Minh City Vietnam.
  • 3 NTT Hi-Tech Institute, Nguyen Tat Thanh University Ho Chi Minh City Vietnam.
  • 4 Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology Hanoi Vietnam.
  • 5 Graduate University of Science and Technology, Vietnam Academy of Science and Technology Hanoi Vietnam.
  • 6 Faculty of Environment, Sai Gon University 273 An Duong Vuong, Ward 3, District 5 Ho Chi Minh City Vietnam.
  • 7 Department of Biochemistry and Molecular Biology, College of Medicine, Chang Gung University Kweishan Taoyuan Taiwan.
PMID: 38873542 DOI: 10.1039/d4ra02661f
Abstract

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. 10 000 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.

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