An integrated in silico approach to identify bioactive Phytochemicals in Bauhinia Variegata plant as potential lead candidates against SARS-CoV-2 transmission targets
European Journal of Molecular & Clinical Medicine,
2023, Volume 10, Issue 1, Pages 570-583
AbstractBauhinia variegata, a medicinal plant commonly known as Kachnar, belongs to the Leguminosae family. It is primarily found in tropical and warm regions around the world. It is known for its high pharmacological and commercial significance due to the presence of terpenoids, flavanoids, tannins, steroids, reducing sugars and cardiac glycosides, which aid in the cure of number of diseases. This study carried out profiling of Phytochemicals of this medicinal plant by using several in silico computational methodologies against SARS-CoV-2 virus. The 3D structure of Phytochemicals and the three target sites of the SARS-CoV-2 were constructed using Swiss-Model server and pre-processed in BIOVIA Discovery Studio followed by molecular docking carried on with Autodock tools-1.5.6. The pharmacokinetic and toxicological properties of these compounds were assessed using the Swiss ADME and admetSAR web servers, respectively. The potential toxicities generated by these compounds, as well as the energies of molecule-target interactions, hydrogen bonding, and hydrophobic interactions, were determined and analyzed. According to the findings, Phytochemicals such as Beta-sitosterol, Lupeol, Ombuin, and Quercetin exhibited higher binding affinity than the two reference drugs Ivermectin and Lopinavir, taken as comparison in the study. According to the preliminary results, these bioactive compounds exhibit the most promising docking scores with the three target sites of Corona virus. Hence, they could be regarded as prospective Phytochemicals found in Bauhinia variegata, potentially making this plant an active source of Phytochemicals required for the treatment of corona virus infections. Further experimental validation may necessitate the application of bioethics principles, laws, and regulations.
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