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Abstract

An In Silico Approach to Analyze the Potential Compound of Andrographis paniculata Against the Targets Involved in the Apoptotic and Inflammatory Pathways

Author(s): P. Manisha and Sabina Evan Prince*
School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu 632014, India

Correspondence Address:
Sabina Evan Prince, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu 632014, India, E-mail: eps674@gmail.com


Inflammation can heal and revitalize. However, in some conditions, the individual develops a chronic phase of inflammation that could last for entire life. Damaged regulation of apoptotic cell death may play a role in the pathogenesis of autoimmune disorders, acquired immunodeficiency syndrome, cancer, and central nervous system degenerative diseases. Though different medicinal approaches are promising, they are not only expensive but more often result in side effects. As a result, there are a constantly rising need for novel, reliable, and more beneficial initiatives to control and regulate inflammation and apoptosis protein response. In this study, we have targeted tumor necrosis factor receptor-1, FAS, tumor necrosis factor-related apoptosis inducing ligand-receptor 2, B-cell lymphoma 2, caspase-9 and caspase-3 proteins for apoptosis and nuclear factor kappa B, inducible nitric oxide synthase, and pregnane X receptor protein for inflammation. The swissADME was used to retrieve the molecular properties of Andrographis paniculata phytochemical compounds. To assess the anti-apoptosis and anti-inflammatory activity, the online server, the prediction of activity spectra for substances prediction, was used. AutoDock Vina software was used for docking the ligands with proteins of interest, and in the Discovery Studio software, the protein-ligand interaction was assessed and visualized. Anthranilic acid, N-methyl-, butyl ester, and Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)- has a potential binding with high hydrogen bonds with the targeted protein of apoptosis and inflammation and in addition, 2-(acetoxymethyl)-3-(methoxycarbonyl)biphenylene also had a good affinity with inflammation protein. Herbal pharmacological regulators of inflammation and apoptosis open up new opportunities for managing and treating various disease conditions.

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