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

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....

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Bibliographic Details
Published in:Bioinformation 2020-03, Vol.16 (3), p.236-244
Main Authors: Odhar, Hasanain Abdulhameed, Ahjel, Salam Waheed, Albeer, Ali A Mohammed Ali, Hashim, Ahmed Fadhil, Rayshan, Ali Mahmood, Humadi, Suhad Sami
Format: Article
Language:English
Subjects:
Binding
Coronaviridae
Coronaviruses
COVID-19
Drug development
Drugs
Homology
Hydrophobicity
Molecular docking
Protease
Proteinase
Simulation
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Summary: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.
ISSN:0973-2063
0973-8894
0973-2063
DOI:10.6026/97320630016236