The successfully prepared ligand and protein molecules were docked in the Xtra Precision Docking Mode. It was used to determine the strength of interactions between viral proteins and (R)-(+)-rosmarinic acid, specifically to know binding affinities and inhibition constants between them. To assess the effectiveness of (R)-(+)-rosmarinic acid as a potential ligand, docking metrics including docking scores, hydrophobic interactions, hydrogen bonding (side and back chains), π–π stacking, and salt bridge contacts were examined (Vijayakumar et al. 2016 (link)).
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Evaluating Rosmarinic Acid's Antiviral Potential
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Other organizations : Shri Venkateshwara University
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Variable analysis
independent variables
- (
R )-(+)-rosmarinic acid
- Binding affinities
- Inhibition constants
- Docking scores
- Hydrophobic interactions
- Hydrogen bonding (side and back chains)
- π–π stacking
- Salt bridge contacts
- Viral proteins
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