Integration of molecular docking, molecular dynamics simulations, and free energy calculations identifies a novel flavonoid glycoside as a PCSK9 inhibitor for hypercholesterolemia.
The findings elucidate the atomic-level binding mechanism of this flavonoid glycoside and demonstrate its structural and energetic suitability as a PCSK9 inhibitor and provides a theoretical basis for the development of natural product-based non-peptide therapeutics for the prevention and treatment of cardiovascular di...