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8184787 
Journal Article 
Thrombin protease-activated receptor inhibitors from the peel of Ananas comosus (L.) Merr.: an in silico approach 
Oso, BJ; Olaoye, IF; Adeyanju, A; Aberuagba, A 
2021 
Hashemite University 
14 
2 
271-278 
English 
Background: Mortality and morbidity related to coronary atherothrombotic diseases and the unpredictable adverse effect of available anticoagulant drugs prompt the need for the development of effective and safe therapeutic agents. This study assessed the metabolomic profiling and molecular docking studies of the constituents of the unripe peel fruit of Ananas comosus (L.) Merr. methanolic extract against thrombin protease-activated receptors (PARs). Methods: Metabolomics profiling of the methanolic extract of the unripe peel of A. comosus was carried out using gas chromatography connected with a mass spectrometer (GC/MS). Molecular docking was done to assess the affinity of the identified compounds for the active sites of PARs, and the binding behaviors were visualized with DS BIOVIA. pkCSM, a web server, screened two probable compounds which presented ideal binding with all the receptors. Results: The GC/MS profiling showed a total of 12 volatile compounds with benzyl alcohol being the most prominent compound. The molecular docking analysis showed 2-(4-methylphenyl)-indolizine, and 2-p-nitrobenzoyl-1,3,5-tribenzyl-α-D-ribose demonstrated optimal binding with the selected PARs. The computed pharmacokinetic and pharmacodynamics properties of the selected compounds presented 2-(4-methylphenyl)-indolizine possesses drug-like properties. Conclusion: The findings of this study could be explored and optimized in the development of safe and efficient plant-based anti-thrombotic agents. © 2021 Jordan Journal of Biological Sciences. All rights reserved - Volume 14, Number 2 
A. comosus; Molecular docking; Protease-Activated Receptors; Thrombin