Results
Title

Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives.

Authors

Batool, Majda; Tajammal, Affifa; Farhat, Firdous; Verpoort, Francis; Khattak, Zafar A. K.; Mehr-un-Nisa; Shahid, Muhammad; Ahmad, Hafiz Adnan; Munawar, Munawar Ali; Zia-ur-Rehman, Muhammad; Asim Raza Basra, Muhammad

Abstract

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 (3a–3i) 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 (3a, 3i, 3e, 3d, and 3h) 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.

Subjects

OXADIAZOLES; STREPTOKINASE; AROMATIC compounds; LIGANDS (Biochemistry); PLASMINOKINASE

Publication

International Journal of Molecular Sciences, 2018, Vol 19, Issue 11, p3606

ISSN

1661-6596

Publication type

Academic Journal

DOI

10.3390/ijms19113606