Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives
oleh: Majda Batool, Affifa Tajammal, Firdous Farhat, Francis Verpoort, Zafar A. K. Khattak, Mehr-un-Nisa, Muhammad Shahid, Hafiz Adnan Ahmad, Munawar Ali Munawar, Muhammad Zia-ur-Rehman, Muhammad Asim Raza Basra
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2018-11-01 |
Deskripsi
A new series of 1,3,4-oxadiazoles derivatives was synthesized, characterized, and evaluated for their in vitro and in vivo anti-thrombotic activity. Compounds (<b>3a</b>⁻<b>3i</b>) exhibited significant clot lysis with respect to reference drug streptokinase (30,000 IU), and enhanced clotting time (CT) values (130⁻342 s) than heparin (110 s). High affinity towards 1NFY with greater docking score was observed for the compounds (<b>3a</b>, <b>3i</b>, <b>3e</b>, <b>3d</b>, and <b>3h</b>) than the control ligand RPR200095. In addition, impressive inhibitory potential against factor Xa (F-Xa) was observed with higher docking scores (5612⁻6270) with Atomic Contact Energy (ACE) values (−189.68 to −352.28 kcal/mol) than the control ligand RPR200095 (Docking score 5192; ACE −197.81 kcal/mol). In vitro, in vivo, and in silico results proposed that these newly synthesized compounds might be used as anticoagulant agents.