Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not? | Sciact - CRIS-system of Boreskov Institute of Catalysis

Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not? Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 2024, Volume: 65, Number: 1, Pages: 82–91 Pages count : 10 DOI: 10.1134/S0022476624010086

Tags

F-protein; respiratory syncytial virus; monoterpene-aryl coumarin conjugates; molecular docking; dynamics

Authors

Borisevich S.S. ^1,2 , Volcho K.P. ³ , Salakhutdinov N.F. ³

Affiliations

1	Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences, Ufa, Russia
2	Institute of Intellectual Cybernetic Systems, National Research Nuclear University, Moscow Engineering Physics Institute, Moscow, Russia
3	Vorozhtsov Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

The antiviral activity of monoterpene-aryl coumarin conjugates depends on the absolute configuration of the monoterpene moiety, which seems to be due to different arrangements of compounds at the binding site of the F-protein of respiratory syncytial virus - the supposed target for these compounds. Molecular dynamics and metadynamics methods make it possible to estimate the difference in the nature of the interaction between stereoisomers and key amino acid residues of the binding site and to explain their different antiviral activity.

Borisevich S.S. , Volcho K.P. , Salakhutdinov N.F.
Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not?
Journal of Structural Chemistry. 2024. V.65. N1. P.82–91. DOI: 10.1134/S0022476624010086 WOS Scopus РИНЦ OpenAlex

Борисевич С.С. , Волчо К.П. , Салахутдинов Н.Ф.
Могут ли методы молекулярной динамики объяснить различную активность стереоизомеров в отношении респираторно-синцитиального вируса?
Журнал структурной химии. 2024. Т.65. №1. 120491 :1-9. DOI: 10.26902/jsc_id120491 OpenAlex

Submitted:	Aug 30, 2023
Accepted:	Oct 2, 2023
Published print:	Jan 1, 2024
Published online:	Feb 9, 2024

Web of science:	WOS:001160172200012
Scopus:	2-s2.0-85184858921
Elibrary:	66445379
OpenAlex:	W4391696610

DB	Citing
Scopus	1
Web of science	1
OpenAlex	1