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Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus



Hasanain Abdulhameed Odhar, Salam Waheed Ahjel, Ali A. Mohammed Ali Albeer, Ahmed Fadhil Hashim, Ali Mahmood Rayshan, Suhad Sami Humadi


Department of pharmacy, Al-Zahrawi University College, Karbala, Iraq



Hasanain Abdulhameed Odhar - Tel: 009647725300923; Email: hodhar3@gmail.com; *Corresponding author: Hasanain Abdulhameed Odhar - hodhar3@gmail.com, Salam Waheed Ahjel - salamsuhad2003@gmail.com, Ali A. Mohammed Ali Albeer - alialbeer1@gmail.com, Ahmed Fadhil Hashim - ahmedalramahi1979@hotmail.com, Ali Mahmood Rayshan - alirishan7@gmail.com, Suhad
Sami Humadi - suhadsami04@yahoo.com


Article Type

Research Article



Received February 28, 2020; Revised March 10, 2020, Accepted March 20, 2020; Published March 31, 2020



Design and development of an effective drug to combat the 2019 novel coronavirus remains a challenge. Therefore, it is of interest to study the binding features of 1615 FDA approved drugs with the recently known 2019-nCoV main protease structure having high sequence homology with that from SARS-CoV. We document the binding features of top 10 drugs with the target protein. We further report that Conivaptan and Azelastine are mainly involved in hydrophobic interactions with active site residues. Both drugs can maintain close proximity to the binding pocket of main protease during simulation. However, these data need further in vitro and in vivo evaluation to repurpose these two drugs against 2019-nCoV.



2019-nCoV, main protease, repurposing, docking, dynamics simulation



Odhar et al. Bioinformation 16(3): 236-244 (2020)


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.