Journal of Vector Borne Diseases

RESEARCH ARTICLE
Year
: 2021  |  Volume : 58  |  Issue : 2  |  Page : 126--134

A structure-based virtual screening and molecular docking by using potent inhibitors against nucleoprotein of Crimean-Congo hemorrhagic fever virus


Hina Nayab1, Roshan Ali1, Tahir Sarwar1, M Asif Khan1, Mehreen Ul Hassan2, Tayyab Ur Rehman3 
1 Institute of Basic Medical Sciences, Khyber Medical University, Peshawar, Pakistan
2 Department of Molecular Biology and Biotechnology, University of Sheffield, UK
3 Faculty Allied Health Sciences, Iqra National University Swat, KP-, Pakistan

Correspondence Address:
Tayyab Ur Rehman
Faculty Allied Health Sciences, Iqra National University Swat, KP
Pakistan

Background & objectives: Crimean-Congo Hemorrhagic Fever Virus (CCHFV) is a vector borne pathogen, well-known for causing endemic hemorrhagic fever in Asia, Europe and Africa. There is no specific drug or vaccine available against CCHFV. The recent upsurge of Crimean-Congo Hemorrhagic Fever around the globe has made it a major health issue and this demands investigation for specific inhibitors to viral proteins. The objective of this study was to assess inhibitors that may have the potential to dock CCHFV nucleoprotein which plays an important role in viral assembly. Methods: We performed structure-based virtual screening and molecular docking by using potent inhibitors against nucleoprotein of CCHFV. Screening was performed by a webserver, MtiOpenScreen which gave 1000 drug-like molecules from PubChem. PyRx Autodock vina was utilized to dock the protein. The docking poses were observed for interaction analysis by LigPlot+. This study provided ten potential candidates capable of binding to the active site of NP of CCHFV. The selected hits were then subjected to toxicity prediction by ProTox-II. Results: Four hits were identified that specifically dock nucleoprotein at the presumed binding site. Furthermore, these compounds have less binding energy i.e., 9.7 kcal/mol, 9.8 kcal/mol and 10.4 kcal/mol and with equal toxicity measures when compared to an FDA approved drug. Interpretation & conclusion: This study illustrates that virtual screening is an efficient in silico approach to identify target-specific inhibitors. Researchers in this area who investigate drugs or synthesize agents against CCHFV with better efficacy could utilize reported inhibitors rather than trying random compounds ambivalently.


How to cite this article:
Nayab H, Ali R, Sarwar T, Khan M A, Ul Hassan M, Ur Rehman T. A structure-based virtual screening and molecular docking by using potent inhibitors against nucleoprotein of Crimean-Congo hemorrhagic fever virus.J Vector Borne Dis 2021;58:126-134


How to cite this URL:
Nayab H, Ali R, Sarwar T, Khan M A, Ul Hassan M, Ur Rehman T. A structure-based virtual screening and molecular docking by using potent inhibitors against nucleoprotein of Crimean-Congo hemorrhagic fever virus. J Vector Borne Dis [serial online] 2021 [cited 2022 Jan 26 ];58:126-134
Available from: https://www.jvbd.org/article.asp?issn=0972-9062;year=2021;volume=58;issue=2;spage=126;epage=134;aulast=Nayab;type=0