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In silico prediction of drug molecule from Ipomoea sepiaria against Type 2 Diabetes

Muniraj Menakha, Muniraj Sangeetha, Panagal Mani, Mohammad Saleh Al-Aboody, Rajendran Vijayakumar.

Abstract
Background: Diabetes mellitus is a complex disorder, so following a systematic approach to the care of the disease is very important to control further complications. Current evidence suggests that the TCF7L2 gene influences the risk for type 2 diabetes (T2DM) by reducing glucose-induced insulin secretion. Even though various new advances and medicines are available in the management of T2DM, there is a need alternative medicine to avoid unnecessary side effects and high cost. Nowadays, computer-aided drug designing tool is available to create ligand-target molecule. Aim: In the present study, we aim to elucidate the binding interaction of bioactive phytochemicals of Ipomoea sepiaria with TCF7L2 gene and to find out potential drug molecule against T2DM. Materials and Methods: Bioactive phytochemicals of I. sepiaria were derived from the ChemSpider database and in silico molecular docking analysis done with TCF7L2 gene using Hex8.0.0 docking program. The results were analysed based on their molecular interactions binding energy values. Results: A total of 25 bioactive phytochemicals were derived from I. sepiaria and considered as ligand molecules. Based on the molecular docking scores of protein-ligand complex, we characterized the important interacting residues of protein targets, which involved in the binding interaction. Conclusion: The present study concluded that quercetin showed a high affinity with TCF7L2, thus indicating that this compound is a potent inhibitor of the TCF7L2 proteins and consider as potential drug candidate against T2DM. The further in vitro studies are required to confirm these results.

Key words: Diabetes mellitus, TCF7L2, Ipomoea sepiaria, bioactive compound, molecular docking



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