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Open AccessArticle

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

1
Institute of Chemistry, University of the Punjab, New Campus, Lahore 54590, Pakistan
2
Laboratory of Organometallics, Catalysis and Ordered Materials, State Key Laboratory of Advanced Technology for Material Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China
3
Division of Science & Technology, University of Education, Township, Lahore 54770, Pakistan
4
Key Laboratory of Synthetic and Nature Functional Molecule Chemistry of Ministry of Education, Department of Chemistry & Materials Science, Northwest University, Xi’an 710127, China
5
Applied Chemistry Research Centre, PCSIR Laboratories Complex, Ferozpur Road, Lahore 54600, Pakistan
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2018, 19(11), 3606; https://doi.org/10.3390/ijms19113606
Received: 27 August 2018 / Revised: 29 September 2018 / Accepted: 8 October 2018 / Published: 15 November 2018
(This article belongs to the Section Molecular Biophysics)
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 (3a3i) 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. View Full-Text
Keywords: factor Xa (F-Xa); cardiovascular diseases (CD); coronary heart disease (CHD); tissue plasminogen activator (t-PA); urokinase (UK); streptokinase (SK); N,N-dimethyl formamide (DMF) factor Xa (F-Xa); cardiovascular diseases (CD); coronary heart disease (CHD); tissue plasminogen activator (t-PA); urokinase (UK); streptokinase (SK); N,N-dimethyl formamide (DMF)
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MDPI and ACS Style

Batool, M.; Tajammal, A.; Farhat, F.; Verpoort, F.; Khattak, Z.A.K.; Mehr-un-Nisa; Shahid, M.; Ahmad, H.A.; Munawar, M.A.; Zia-ur-Rehman, M.; Asim Raza Basra, M. Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives. Int. J. Mol. Sci. 2018, 19, 3606. https://doi.org/10.3390/ijms19113606

AMA Style

Batool M, Tajammal A, Farhat F, Verpoort F, Khattak ZAK, Mehr-un-Nisa, Shahid M, Ahmad HA, Munawar MA, Zia-ur-Rehman M, Asim Raza Basra M. Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives. International Journal of Molecular Sciences. 2018; 19(11):3606. https://doi.org/10.3390/ijms19113606

Chicago/Turabian Style

Batool, Majda; Tajammal, Affifa; Farhat, Firdous; Verpoort, Francis; Khattak, Zafar A.K.; Mehr-un-Nisa; Shahid, Muhammad; Ahmad, Hafiz A.; Munawar, Munawar A.; Zia-ur-Rehman, Muhammad; Asim Raza Basra, Muhammad. 2018. "Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives" Int. J. Mol. Sci. 19, no. 11: 3606. https://doi.org/10.3390/ijms19113606

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