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Molecular docking and dynamics simulation analysis of the human FXIIa with compounds from the Mcule database



Hasanain Abdulhameed Odhar*, Ahmed Fadhil Hashim, Salam Waheed Ahjel & Suhad Sami Humadi



Department of pharmacy, Al-Zahrawi University College, Karbala, Iraq; *Corresponding author:



Hasanain Abdulhameed Odhar E-mail: hodhar3@gmail.com & hassaninathar@g.alzahu.edu.iq

Ahmed Fadhil Hashim E-mail: ahmedfadhil@g.alzahu.edu.iq

Salam Waheed Ahjel E-mail: salam.waheed@g.alzahu.edu.iq

Suhad Sami Humadi E-mail: suhad@g.alzahu.edu.iq


Article Type

Research Article



Received February 1, 2023; Revised February 28, 2023; Accepted February 28, 2023, Published February 28, 2023



The human factor XIIa is a serine protease enzyme that is implicated in the pathological thrombosis. This coagulation factor represents an interesting molecular target to design safer antithrombotic agents without adversely influencing physiological hemostasis. Therefore, it is of interest to virtually screen the human factor XIIa crystal with millions of compounds in Mcule database in order to identify potential inhibitors. For this purpose, both molecular docking and dynamics simulation were employed to identify potential hits. Also, various predictive approaches were utilized to estimate chemical, pharmacokinetics and toxicological features for the top hits. As such, we report here that compound 4 (1‐(4‐benzylpiperazin‐1‐yl)‐2‐[5‐(3,5‐dimethylpyrazol‐1‐yl)‐1,2,3,4‐tetrazol‐2‐yl]ethanone) may be a potential ligand against the human factor XIIa for further consideration in the design and development of novel antithrombotic agents. 



Human plasma β-FXIIa, docking, molecular dynamics simulation, structure-based virtual screening, Mcule database.



     Odhar et al. Bioinformation 19(2): 160-166 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.