Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Majda Batool
,
Affifa Tajammal
,
Firdous Farhat
,
Francis Verpoort
ORCID logo ,
Zafar A. K. Khattak
,
Mehr-un- Nisa
,
Muhammad Shahid
,
Hafiz Adnan Ahmed
ORCID logo ,
Munawar Ali Munawar
* ,
Muhammad Zia ur. Rahman
* ,
Muhammad Asim Raza Basra
*
Version 1 : Received: 27 August 2018 / Approved: 27 August 2018 / Online: 27 August 2018 (14:54:10 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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.

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 negative control and reference drug streptokinase (30,000 IU) while enhanced clotting time (CT) values were observed (130-342 sec) for these tested compounds than the standard drug heparin (110 sec.). 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, very good inhibitory potential against factor Xa (F-Xa) was observed with higher docking scores (5612-6270) with 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 can be used as anti-coagulant agents.

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)

Subject

Chemistry and Materials Science, Medicinal Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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