Computational Identification of Inhibitors Using QSAR Approach Against Nipah Virus

Frontiers in Pharmacology
Akanksha RajputManoj Kumar

Abstract

Nipah virus (NiV) caused several outbreaks in Asian countries including the latest one from Kerala state of India. There is no drug available against NiV till now, despite its urgent requirement. In the current study, we have provided a computational one-stop solution for NiV inhibitors. We have developed the first "anti-Nipah" web resource, which comprising of a data repository, prediction method, and data visualization module. The database contains of 313 (181 unique) chemicals extracted from research articles and patents, which were tested for different strains of NiV isolated from various outbreaks. Moreover, the quantitative structure-activity relationship (QSAR) based regression predictors were developed using chemicals having half maximal inhibitory concentration (IC50). Predictive models were accomplished using support vector machine employing 10-fold cross validation technique. The overall predictor showed the Pearson's correlation coefficient of 0.82 on training/testing dataset. Likewise, it also performed equally well on the independent validation dataset. The robustness of the predictive model was confirmed by applicability domain (William's plot) and scatter plot between actual and predicted efficiencies. Further, ...Continue Reading

References

May 4, 2001·Microbes and Infection·L WangB T Eaton
Jun 21, 2001·Annals of Neurology·H T ChongS K Lam
Feb 24, 2006·Emerging Infectious Diseases·Mandeep S ChadhaAkhilesh Mishra
Apr 28, 2006·Antimicrobial Agents and Chemotherapy·M C Georges-CourbotV Deubel
Nov 6, 2009·Clinical Infectious Diseases : an Official Publication of the Infectious Diseases Society of America·Stephen P LubyM Jahangir Hossain
Nov 6, 2009·The Journal of General Virology·Alexander N FreibergMichael R Holbrook
Jul 30, 2010·Journal of Antivirals & Antiretrovirals·Mohamad AljofanBruce A Mungall
Mar 23, 2011·Journal of Computational Chemistry·Chun Wei Yap
Oct 11, 2011·Journal of Cheminformatics·Noel M O'BoyleGeoffrey R Hutchison
Mar 19, 2013·Chemistry Central Journal·Deepak SinglaUNKNOWN Open Source Drug Discovery Consortium
Apr 25, 2013·PloS One·Tuomo KalliokoskiPeter Gedeck
Apr 1, 2014·Antiviral Research·Michael K LoChristina F Spiropoulou
Sep 12, 2015·Expert Opinion on Drug Discovery·Tao WangLi-Rong Yang
Aug 5, 2016·Chemical Biology & Drug Design·Abid QureshiManoj Kumar
Mar 7, 2017·Scientific Reports·Michael K LoChristina F Spiropoulou
Mar 11, 2018·Journal of Cheminformatics·Abid QureshiManoj Kumar
Apr 13, 2018·Journal of Clinical Microbiology·Brenda S P AngLinfa Wang
May 12, 2018·Drug Discovery Today·Yu-Chen LoRuss B Altman
May 17, 2018·Scientific Reports·Brian E DawesAlexander N Freiberg

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Citations

Feb 25, 2020·Database : the Journal of Biological Databases and Curation·Amit Kumar GuptaManoj Kumar
Jun 1, 2021·Computational and Structural Biotechnology Journal·Akanksha RajputManoj Kumar
Aug 7, 2021·Molecular Diversity·Akanksha Rajput, Manoj Kumar

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Methods Mentioned

BETA
chemical modifications

Software Mentioned

SPADE
RApid DEcoy Retriever ( RADER )
PaDel
Nipah
CfsSubsetEval
anti
NiV
C - SPADE )
AVCpred
HIVprotI

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