In silico Molecular Docking of Anthraquinone Identified from Boerhavia diffusa Linn against Bax and Bcl-2 Gene

Abstract

In today's medical environment, natural products have made a substantial contribution to the therapeutic approach in the treatment of diseases ranging from the simple to the complex. The old or traditional approach of standardization in medicinal plant research is a time-consuming, costly, and to some extent antiquated process. As a result, a computational technique that includes an in silico molecular docking simulation study has become an important tool for drug development, standardisation, and screening of phytochemicals. To investigate the cardioprotective research and the interaction of the strong chemical against Bax and Bcl-2 cardiomyocyte gene, docking was conducted using multiple Protein Data Bank files (3EOO, 3D2U, 2I42, and 3D2Y). The Anthraquinone has shown more potent interaction with apoptotic regulators Bcl-2 and Bax genes by showing good binding energy. The study also evident that Anthraquinone (UBA) was an ideal drug agent with better drug likeliness. Further, the compound can be used as therapeutic molecule for myocardial infarction. However, the results are preliminary and experimental evaluation will be carried out in near future.

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“…The interaction of ligands and proteins, in the form of hydrogen bonds and Van der Waals, has a role in determining the value of binding energy. [45][46][47][48][49][50] In this study, A6, A7, and A11 ligands possess more potential to block SK enzymes than other ligands, while all ligands show the potential to inhibit the urease enzyme.…”

“…The number and distance of hydrogen and Van der Waals bonds determine the low strength of the ligand-protein binding energy. [45][46][47][48][49][50][51] In SK interactions with ligands, A6 shows the lowest binding energy because it has more hydrogen bonds and shorter distances than other ligands.…”