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PIN1 is a member of the cis/trans peptidyl-prolyl isomerase family which plays critical roles in cell-cycle regulation. Over expression of PIN1 in endothelial cells causes cardiovascular disease. The present study has focused on computational analysis to identify the potential inhibitors for PIN1. The human PIN1 crystal structure was retrieved from the protein data bank and prepared using protein preparation wizard of Maestro v9.2.  Fourteen PIN1 inhibitors reported in recent literature were acquired and searched for structural analogs using Ligand.Info tool. 5675 PIN1 inhibitor analogs yielded were converted to 3D structures using LigPrep with constraints of ADME evaluation and toxicity assessments.  The 3D ligand dataset was docked to PIN1 through docking protocol of Glide v5.7. Nine leads showing better binding affinity compared to fourteen published inhibitors were proposed as potential inhibitors of PIN1. The Lead 1 (2-(2-hydroxy-5-methoxy-pheny)-1h-benzoimidazole-5-carboxamidine) showed a docking score of -7.543 kcal/mol with strong hydrogen bond network with active site residues such as Arg-74, Tyr-92 and Glu-110 and good van der Waals interaction. Therefore, Lead 1 is  proposed as a promising lead for developing potential drug molecules for cardiovascular disease therapy

Ligand based virtual screening studies to design drug molecules for human PIN1 causing cardiovascular disease