title: Promising Anti-influenza Properties of Active Constituent of Withania somnifera Ayurvedic Herb in Targeting Neuraminidase of H1N1 Influenza: Computational Study.
abstract: Neuraminidase (NA) is a membrane surface antigen which helps in the release of influenza viruses from the host cells after replication. Anti-influenza drugs such as zanamivir bind with eight highly conserved functional residues (R118, D151, R152, R224, E276, R292, R371, and Y406) in the active site of NA, thus restricting the viral release the from host cells. Binding of the drug in active site inhibits the ability of enzyme to cleave sialic acid residues on the cell membrane. Reports on the emergence of zanamivir-resistant strains of H1N1 Influenza virus necessitated a search for alternative drug candidates, preferably from plant source due to their known benefits such as less or no side effects, availability, and low cost. Withaferin A (WA), an active constituent of Withania somnifera ayurvedic herb, has been shown to have a broad range of medicinal properties including its anti-viral activity. The present study demonstrated that WA has the potential to attenuate the neuraminidase of H1N1 influenza. Our docking and simulation results predicted high binding affinity of the WA toward NA and revealed several interesting molecular interactions with the residues which are catalytically important during molecular dynamic simulations. The results presented in the article could be of high importance for further designing of target-specific anti-influenza drug candidates.
authors: College of Computer and Information Engineering, Heilongjiang University of Science and Technology, Harbin, China. czhharbin@163.com.|College of Computer Science and Technology, Harbin Engineering University, Harbin, China. czhharbin@163.com.
authors: Zhi
authors: Z
authors: Cai
authors: College of Computer Science and Technology, Harbin Engineering University, Harbin, China.
authors: Guoyin
authors: G
authors: Zhang
authors: College of Computer Science and Technology, Harbin Engineering University, Harbin, China.
authors: Bin
authors: B
authors: Tang
authors: College of Computer Science and Technology, Harbin Engineering University, Harbin, China.
authors: Yan
authors: Y
authors: Liu
authors: College of Computer Science and Technology, Harbin Engineering University, Harbin, China.
authors: Xiaojing
authors: X
authors: Fu
authors: College of Foreign Language, Heilongjiang University of Science and Technology, Harbin, China.
authors: Xuejin
authors: X
authors: Zhang
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D053118:Influenza A Virus, H1N1 Subtype / Q000201:enzymology*; D062105:Molecular Docking Simulation; D009439:Neuraminidase / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D014764:Viral Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism*; D032341:Withania / Q000737:chemistry; D054358:Withanolides / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D014764:Viral Proteins; D054358:Withanolides; C487630:NA protein, influenza A virus; D009439:Neuraminidase; C009684:withaferin A
keywords: Anti-influenza; Docking; Molecular dynamic simulations; Neuraminidase; Swine flu; Withaferin A; Withania somnifera