Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives.
Majda BatoolAffifa TajammalFirdous FarhatFrancis VerpoortZafar A K Khattaknull nullMuhammad ShahidHafiz Adnan AhmadMunawar Ali MunawarMuhammad Zia-Ur-RehmanMuhammad Asim Raza BasraPublished in: International journal of molecular sciences (2018)
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.
Keyphrases
- case control
- molecular docking
- molecular dynamics simulations
- molecular dynamics
- protein protein
- atrial fibrillation
- venous thromboembolism
- angiotensin converting enzyme
- angiotensin ii
- computed tomography
- image quality
- growth factor
- magnetic resonance imaging
- positron emission tomography
- structure activity relationship
- human health
- climate change
- electron microscopy
- electronic health record
- pet ct