Identification of Potential Novel Inhibitors for Nipah Virus – An in silico Approach

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NipahVirus (NiV) is a zoonotic Virus which infects several animals and humans worldwide. Currently, there is no specific drug or vaccine to treat or control NiV infections. The present study is aimed to identify novel inhibitors of NiV from Indian medicinal plants. Glycoprotein was taken as target protein. Around 600 phytocompounds were taken from 10 Indian medicinal plants and subjected to Virtual Screening by using Libdock module from Discovery Studio 4.0. From these, the best 20 compounds were screened and evaluated for their Pharmacokinetic properties by using ADMETSAR and pKCSM tools. Toxicity studies were also performed using TOPKAT- Discovery Studio 4.0. Evaluated compounds were taken for individual docking. Molecular Dynamics (MD) simulation study was done by using GROMACS 5.1.2 to find the stability of the best interacted protein and ligand complex. From the results of this study, Neoandrographolide (Libdock score: 146.79), Hexahydrocurcumin (Libdock score: 146.501) and Nirphyllin (Libdock score: 141.896) showed better interaction with target protein. Hence, the present study concludes that the Neoandrographolide from Andrographis paniculata, Hexahydrocurcumin from Zingiber officinale and Nirphyllin from Phyllanthus amarus are having the potential ability to act as the best inhibitor for the target protein of NiV.