Natural chemical entities from Arisaema genus might be a promising break-through against Japanese encephalitis virus infection: a molecular docking and dynamics approach

Abstract

Japanese encephalitis virus (JEV) infection affects millions of population worldwide whose incidence is increasing year by year and currently, no specific drugs are available for its treatment. However, vaccines are available for its prevention but not effective against all the clinical isolates. Thus, there is an urgent need for new chemical entities or exploration of existing molecules for its treatment. In the current study, we have undertaken virtual ligand screening (VLS) method to screen out selected phytoconstituents of Genus Arisaema against various targets (NS5, NS3 helicase, and NS2B-NS3 protease) of JEVs which exhibits vital role in replication, infection cycle and host interaction by using molecular docking followed by molecular dynamics (MD) simulations. Screened natural chemical entities displayed good binding affinity as well as optimum stability toward NS5 and NS3 helicase. Further, the drug likeliness evaluated by Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) analysis was found to be in the acceptable range. In conclusion, these natural chemical entities could be considered as promising candidates for the development of anti-JEV drugs. However, further investigation is required to confirm their exact role in JEV infection through in vitro and in vivo experiments.

Communicated by Ramaswamy H. Sarma

Keywords:

• Japanese encephalitis virus
• Arisaema
• molecular docking
• molecular dynamics
• ADMET

Acknowledgements

We would like to express our gratitude to Dr. S.J.S Flora, Director of NIPER-Raebareli, for his meticulous guidance and encouragement throughout the research work. We also wish to acknowledge the financial assistance received from the Department of Pharmaceuticals, Ministry of Chemicals & fertilizers, Government of India for carrying out the above experimentation. We would also admire to acknowledge Mr. Vinod Devaraji for providing the assistance in application segment of Schrödinger software. We are also thankful to Mr. Manoj Kumar Mishra, I.T. Assistant of NIPER-Raeberalli during installation of Schrödinger software. The communication number for this manuscript is NIPER-R/Communication/103.

Disclosure statement

No potential conflict of interest was reported by the authors.