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- Title
Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not?
- Authors
Borisevich, S. S.; Volcho, K. P.; Salakhutdinov, N. F.
- 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.
- Subjects
RESPIRATORY syncytial virus; STEREOISOMERS; AMINO acid residues; MONOTERPENES; MOLECULAR dynamics; BINDING sites
- Publication
Journal of Structural Chemistry, 2024, Vol 65, Issue 1, p82
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476624010086