Awwad A Radwan1,2 
,
Fares K Alanazi1
For correspondence:- Awwad Radwan Email: dhna_2001@hotmail.com Tel:+966505193925
Accepted: 18 February 2018 Published: 31 March 2018
Citation: Radwan AA, Alanazi FK. In silico studies on novel inhibitors of MERS-CoV: Structure-based pharmacophore modeling, database screening and molecular docking. Trop J Pharm Res 2018; 17(3):513-517 doi: 10.4314/tjpr.v17i3.18
© 2018 The authors.
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..
Purpose: To search for novel scaffolds as potential inhibitors of 3CLpro protease enzyme and as antiviral drugs.
Methods: NCI database was screened using structure-based pharmacophore modeling, database screening and molecular docking. Also, Lipininski’s rule of 5 was applied in order to test the drug-likeness of the retrieved compound. Pharmacophore modelling and subsequent post-docking analyses were used for comparison of the binding mode of the retrieved hits with that of the x-ray inhibitor, R30, against MERS-CoV 3CLpro enzyme.
Results: Five compounds were identified as potential agents for the treatment of corona virus, MERS-CoV, which showed simihttp://localhost/smartjm/admin/article_affiliationadd.php?showmaster=productlist&fk_id=2090lar binding to MERS-CoV 3CLpro like that of the x-ray inhibitor, R30. As protease enzyme plays an indispensable role during virus life cycle, CoV 3CLpro has been reported as a highly validated drug target and it is considered viable for the design of broad spectrum inhibitors. The selected five hit compounds bind to MERS-CoV 3CLpro in a manner similar to that of the x-ray inhibitor, R30, and showed pharmacophore-fit and docking score values higher than those of R30, MERS-CoV 3CLpro-inhibitor.
Conclusion: The retrieved five hits are proposed as new scaffolds for further evaluation and optimization of their activity against MERS-CoV
Archives
News Updates
Fulltext in PDF