Molecular docking based screening of neem-derived compounds with the NS1 protein of Influenza virus

Bioinformation
Aftab AhmadTayyab Husnain

Abstract

Different strains of influenza virus are affecting a large number of people worldwide to combat with Influenza virus destruction, numerous synthetic antiviral medicines are available for influenza virus in the market. But still there was a need for the development of drug which will target all the strains of influenza virus. For this purpose conserved residues within the influenza virus NS1 protein have been found by aligning all the available sequences of existing strains from the national center of biotechnology information(NCBI) protein database. The compounds from leaf extracts of neem (Azadirachta indica), previously known to have antiviral properties, were virtually screened to identify side effects free natural drug. Molecular docking identified eight potential compounds (Tetratriacontane, 127-40-2, 6-o-ACETYLNIMBANDIOL, Rutin, Tiplasinin, Hyperoside, ( )- Nimocinolide and Quercitrin) found to have perfect binding with reported conserved residues (R19, R35, S42 and D39) of influenza virus NS1 protein involved in the binding of drugs. From, further analysis 6-o-ACETYLNIMBANDIOL, Rutin and Tiplasinin were found as drug against influenza strains because their binding residues were conserved in all strains. The potential of ...Continue Reading

Citations

Jan 5, 2019·In Silico Pharmacology·Mokhtar NosratiZainab Shakeran
May 1, 2017·Reviews in Medical Virology·Enkhtaivan GansukhJudy Gopal
May 25, 2016·Journal of Cellular Biochemistry·Subramanian SuganyaAnand Anbarasu
Jan 21, 2020·Phytomedicine : International Journal of Phytotherapy and Phytopharmacology·Li-Jun LingDao-Feng Chen

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Software Mentioned

Molecular Operating Environment ( MOE )
Clustal Omega
CLC Genomics Workbench
Chemdraw
MOE

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