Journal ID : AMA-05-05-2023-12241
[This article belongs to Volume - 54, Issue - 05]
Total View : 393

Title : In silico Prediction of Antiviral Activity of Andrographis paniculata Against NDV2K35 strain of Newcastle Disease Virus

Abstract :

The present study focused on molecular docking analysis of active principles of Andrographis paniculata with NDV2K35 proteins, a strain of Newcastle disease virus. The 3D structures of NDV2K35 proteins (receptors) viz. Haemagglutin-Neuraminidase protein (HN), Fusion protein (F), Matrix protein (M), Phosphoprotein (P), Large polymerase protein (L) and Nucleocapsid protein (N) were downloaded from Uniprot database, modelled using Swiss model analysis and validated by RAMPAGE: Ramachandran plot analysis. The active principles of Andrographis paniculata (ligands) viz. andrographolide, neoandrographolide and 14-deoxyandrographolide were downloaded from PUBCHEM, a database for chemical molecules. The docking analysis was carried out using Accelrys Discovery Studio 4.0 Client software. The results revealed that andrographolide interacted with all except M protein. The dock score of neoandrographolide was more than andrographolide with all the proteins but it failed to interact with F and M protein. The compound 14-deoxyandrographolide interacted with all proteins except F protein but the dock scores were comparatively less. The active principles were further screened for in silico pharmacokinetic and pharmacodynamic properties using Swiss ADME, a standard online tool and PASS online server. The active principles exhibited good GI absorption with bioavailability of 55 % and acted as substrate for p-gp. Of the three, neoandrographolide inhibited CYP3A4 which indicates the possibility for drug interactions. Toxicity analysis showed comparatively higher toxicity for neoandrographolide. Thus, andrographolide can be considered as a better choice for developing antiviral drug against Newcastle disease virus. However, the synergistic effect of all the three may possess better antiviral activity in vivo and needs further study.

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