Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not? Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| 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. | ||||||
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Abstract:
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.
Cite:
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 OpenAlex
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 OpenAlex
Original:
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 (J STRUCT CHEM+). 2024. Т.65. №1. С.120491. DOI: 10.26902/jsc_id120491 РИНЦ OpenAlex
Могут ли методы молекулярной динамики объяснить различную активность стереоизомеров в отношении респираторно-синцитиального вируса?
Журнал структурной химии (J STRUCT CHEM+). 2024. Т.65. №1. С.120491. DOI: 10.26902/jsc_id120491 РИНЦ OpenAlex
Dates:
| Submitted: | Aug 30, 2023 |
| Accepted: | Oct 2, 2023 |
| Published online: | Feb 9, 2024 |
Identifiers:
| Web of science: | WOS:001160172200012 |
| Scopus: | 2-s2.0-85184858921 |
| OpenAlex: | W4391696610 |