In silico Molecular Docking of Anthraquinone Identified from Boerhavia diffusa Linn against Bax and Bcl-2 Gene
U. Kanagavalli *
PG and Research Department of Biochemistry, Adhiparasakthi College of Arts and Science, Kalavai, Ranipet District, Tamil Nadu, India and Adhiparasakthi College of Arts and Science, Kalavai, Ranipet District, Tamil Nadu, India.
E. Deboral
PG and Research Department of Biochemistry, Kalavai, Ranipet District, Tamil Nadu, India.
M. D. Lakshmipriya
Department of Biotechnology, VIT, Vellore, Vellore District, Tamil Nadu, India.
A. Mohamed Sadiq
PG and Research Department of Biochemistry, Adhiparasakthi College of Arts and Science, Kalavai, Ranipet District, Tamil Nadu, India and Adhiparasakthi College of Arts and Science, Kalavai, Ranipet District, Tamil Nadu, India.
A. Mohana Priya
Department of Biotechnology, VIT, Vellore, Vellore District, Tamil Nadu, India.
*Author to whom correspondence should be addressed.
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.
Keywords: Anthraquinone, Bax, BCL2, myocardial infarction, molecular docking, drug discovery