Akash J¹*, Subhiksha S¹, Ramesh V¹, Jaishree M¹, Abishek M¹, Harish Kumar S¹, B Siva Kumar² and K Ilango³

¹Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Tamil Nadu, India
²Department of Pharmacrutical Chemistry, PERI College of Pharmacy, Chennai, India
³Department of Pharmacrutical Chemistry, Tagore College of Pharmacy, Chennai, India

*Corresponding Author: Akash J, Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Tamil Nadu, India.

Received: January 17, 2024; Published: February 12, 2024

Abstract

The Nipah virus (NiV) is a member of the Paramyxoviridae family, specifically the Henipavirus genus. There is currently no more effective medication to treat the Nipha virus. Therefore, in our search for the NiV molecule, we identified 15 phyto-compounds derived from Nyctanthes arbor-tristis, a polyherbal plant that is helpful against the flu, cough, sore throat, and shortness of breath (symptoms that match viral infections). The PDB database provided the structure of the NiV attachment glycoprotein in relation to the human cell surface receptor ephrinB2, which was used in the current study. PYMOL was used to predict the beta-sitosterol docking structure with NiV. Autodock Vina estimated the ligand's active site-pocket, and the Hex dock was used to determine the binding energy. With a binding energy of 8.7 kcal/mol, the beta-sterol had the greatest binding energy, according to the data. A compound of beta sitosteroside, NiPas, and Human Cell Surface Receptor B2 (EphRinB2) was simulated using molecular dynamic theory, which revealed a stable and long-lasting binding relationship for a simulation duration of 50 nanoseconds. Additionally, beta-sterol had drug-likeness characteristics and complied with the Lipinski rule of 5, indicating that it may have use as a NiV inhibitor.

Keywords: NiV-Nipah Virus; In Silico; Molecular Dynamics; Beta-Sitosterol; Anti-viral; Dynamics

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Citation

Citation: Akash J., et al. “The Inhibition Potentials of Selected Plant Phytochemicals from Nyctanthes arbor-tristis Against Nipah Virus: A Molecular Docking, ADMET Analysis and Molecular Dynamic Simulation".Acta Scientific Pharmaceutical Sciences 8.3 (2024): 18-26.

Copyright

Copyright: © 2024 Akash J., et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.