Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV.
Docking
MD simulations
MM-GBSA
Noscapine
Stereochemistry
Theoretical chemistry
Virtual screening
nsP3 protease of CHIKV
Journal
Heliyon
ISSN: 2405-8440
Titre abrégé: Heliyon
Pays: England
ID NLM: 101672560
Informations de publication
Date de publication:
Dec 2019
Dec 2019
Historique:
received:
29
06
2019
revised:
11
09
2019
accepted:
31
10
2019
entrez:
9
5
2020
pubmed:
10
5
2020
medline:
10
5
2020
Statut:
epublish
Résumé
Chikungunya fever is a major public health issue in India affecting millions of people and occurs due to Chikungunya. Chikungunya virus (CHIKV) is a single stranded RNA virus from the family of Togaviridae and genus alpha virus. It contain three structural proteins: glycosylated E1 and E2, embedded in the viral envelope, and a non-glycosylated nucleocapsid protein. Till date, researchers are working on inhibition of CHIKV but till now no cheap and effective medicine is available in the market. Therefore, the authors of this work thought of isoquinoline based noscapine to inhibit the nsP3 protease of CHIKV. The aim of the work is to understand the mechanism for the synthesis of noscapine theoretically using DFT. Further study the potential of all four isomers of noscapines {(13 (S,R), 14 (R,R), 15 (R,S) and 16 (S,S)} against nsP3 protease of CHIKV with the help of docking and MD simulation. The integrated e-pharmacophore binding affinity based virtual screening, docking and molecular dynamics simulation recognized four hits isomers as inhibition nsP3 protease of CHIKV. The docking energies of all the isomers of noscapine (13-16) with nsP3 protease CHIKV was found out to be more negative than baicalin (-8.06 kcal/mol) on selected sites. Amongst the isomers of noscapine, CMPD
Identifiants
pubmed: 32382664
doi: 10.1016/j.heliyon.2019.e02795
pii: S2405-8440(19)36455-2
pii: e02795
pmc: PMC7201138
doi:
Types de publication
Journal Article
Langues
eng
Pagination
e02795Informations de copyright
© 2019 Published by Elsevier Ltd.
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