In silico evaluation of caffeic acid from coconut (Cocos nucifera L.) husks as a potential inhibitor of the human factor Xa

Abstract

Selectively inhibiting the FXa has a broad therapeutic window as an anticoagulant target because of its starting position of the common pathway of the coagulation cascade which effectively blocks the coagulation. This study investigated the inhibiting capabilities of caffeic acid present in C. nucifera L. husks on the FXa and explored its ADMET profile using bioinformatic predicting tools. The caffeic acid and FXa structure was retrieved from PubChem database and RCSB Protein Data Bank, respectively. Binding geometries were illustrated with the use of AutoDock MGL Tools, AutoDock Vina, PyMol, and the ADMET profile was predicted with ADMETlab 2.0. Results of the in silico methods showed that caffeic acid interacted with residues within the active center of FXa, blocking the access of its native substrates, and demonstrated acceptable pharmacokinetics and drug-like effects, thus it can be recommended for the drug design and development of FXa inhibitors.