Deciphering Structural\nDynamics of Atherosclerosis\nProteins: Insights from Crataegus oxyacantha Phytochemicals that Interceded Functional and Structural Changes\nin Targeted Atherosclerotic Proteins

Atherosclerosis (ASC) is characterized by foam cell-mediated\nplaque\nformation, vascular endothelial inflammation, and lipidosis and is\nthe rudimentary cause of cardiovascular diseases. This is the pre-eminent\nglobal factor of mortality. This etiological paradigm is significantly\ninfluenced by several proteins, where 23 pivotal proteins involved\nin ASC were meticulously gleaned on the basis of literature studies.\nThe crux of the present study was aimed to probe the drugability of\nfour active phytochemicals from Crataegus oxyacantha (COC): epicatechin, gallate, tyramine, and vitexin against the selected\n23 proteins. The molecular docking analysis was judiciously administered\nvia Glide, the binding free energy was calculated in detail utilizing\nthe prime molecular mechanics-generalized Born surface area (MM-GBSA)\nmodule, and a deeper comprehensive investigation of protein–ligand\ndynamic associations was elucidated through Desmond. Drawing from\nthe upper echelons of our docking results, the molecular dynamics\nsimulation outcomes revealed that the macrophage migration inhibitory\nfactor and prethrombin-1 showed persistent binding nature with gallate.\nThe bioactive compound known as gallate sourced from COC shows the\nbest molecular association with pivotal proteins involved in ASC and\nhas a promising therapeutic potential for drug development endeavors.