Arbidol targeting influenza virus A Hemagglutinin; A comparative study

Alhassan Ali Ahmed; Mohamed Abouzid

doi:10.1016/j.bpc.2021.106663

Arbidol targeting influenza virus A Hemagglutinin; A comparative study

Biophys Chem. 2021 Oct:277:106663. doi: 10.1016/j.bpc.2021.106663. Epub 2021 Aug 6.

Authors

Alhassan Ali Ahmed¹, Mohamed Abouzid²

Affiliations

¹ University of Warsaw, Center of New Technologies (CeNT), Warsaw, Poland; Department of Bioinformatics and Computational Biology, Poznan University of Medical Sciences, Poznan, Poland. Electronic address: alhassan.ahmed@student.ump.edu.pl.
² Department of Physical Pharmacy and Pharmacokinetics, Faculty of Pharmacy, Poznan University of Medical Sciences, Poznan, Poland.

PMID: 34388678
DOI: 10.1016/j.bpc.2021.106663

Abstract

Influenza (flu) is a serious global health threat. The Hemagglutinin (HA) protein binds the flu virus to the sialic acids at the surface of the host cells' membrane which allows the endocytosis of the virus. Therefore, potential inhibitors can attach to the active site of HA and block the virus life-cycle. In this study, the antiviral drug arbidol (ARB) and 16 HA-subtypes were docked and analyzed to represent different approaches in predicting the conformation of protein-ligand, protein-protein, and protein-glycan complex and its binding energy. Our findings show that ARB interacts with all HA subtypes, and H₇ possesses the best affinity. The next influenza pandemic could be caused by H₄, H₅, H₆, and H₁₄ subtypes, which prompts further studies in investigating the interaction between these particular HA subtypes and other antiviral drugs to obtain higher efficacy.

Keywords: 3D modulation; Arbidol; Hemagglutinin; Hemagglutinin inhibitor; Influenza A; Molecular docking.

MeSH terms

Angiotensin Receptor Antagonists
Angiotensin-Converting Enzyme Inhibitors*
Hemagglutinins
Indoles*

Substances

Angiotensin Receptor Antagonists
Angiotensin-Converting Enzyme Inhibitors
Hemagglutinins
Indoles
umifenovir