We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- 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