In Silico and In Vitro Anticoagulant Activity Detection of Quercetin, Rutin, and Troxerutin as New Potential Inhibitors of Factor Xa

Sabbagh, Ghalia M; Al-Beik, Lara M; Hadid, Ibrahim

doi:10.21608/ejchem.2022.140123.6144

In Silico and In Vitro Anticoagulant Activity Detection of Quercetin, Rutin, and Troxerutin as New Potential Inhibitors of Factor Xa

Document Type : Original Article

Authors

¹ Department of Pharmaceutical Chemistry and Quality Control, Faculty of Pharmacy, Aleppo University, Syria

² Department of Pharmaceutical Chemistry and Quality Control, Faculty of Pharmacy, Aleppo University, Syria.

³ Department of Surgery, Faculty of Medicine, Aleppo University, Syria

10.21608/ejchem.2022.140123.6144

Abstract

Factor Xa is an important target for the development of new anticoagulants. The present study aims to examine the effect of three compounds (Quercetin and its derivatives Rutin and Troxerutin) in comparison with Rivaroxaban on activated Human Clotting factor X (PDB ID: 2w26). Molecular docking was performed using iGemDock v2.1 software to predict their anti-activating factor X activity and Autodock vina software to check the bonds formed. Next, the in vitro biological effects on both PT and aPTT coagulation time were studied. Troxerutin and Rutin showed the best interaction values with 2w26 enzyme, and the binding energy was [(-185.743 kcal/mol) and (-178.034 kcal/mol)], respectively, using iGemDock; While the binding energy of Rivaroxaban was (-149.661 kcal/mol). The results of the in vitro study showed that the studied compounds have an effect in prolonging PT, aPTT compared to both negative and positive control. However, Troxerutin gave the highest prolongation of the evaluated clotting times, consistent with the in silico study the results

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