Molecular Docking Analysis of Flavonoid Compounds with C. igneus for the Identification of Potential Effective α-amylase Inhibitors

Abstract Introduction:Diabetes mellitus is a group of metabolic disease characterized by hyperglycemia resulting from fault in insulin secretion, insulin action or both. most effective treatment for type 2 diabetes is the control of postprandial hyperglycemia after a meal. stabilization of blood glucose is necessary for diabetic patients, because it prevents hyperglycemia and the complexity associated with diabetes. Objective: The objective of this study is to evaluate the in silico activities of Costus igneusflavonoids on α-amylase. Methods: Human Pancreatic Alpha-Amylase (PDB ID-4GQR) was retrieved. The chemical structures of 1-Ethoxy-1-propene, 2-Pentadecanone, Epicatechin, Pentatriacontane, Squalene, and Undecanal flavonoids were retrieved from PubChem and ChemSpider database for molecular docking. The docking analysis of ligand with Human Pancreatic Alpha-Amylase was carried by autodock software using default parameters. The values were obtained in terms of energy (e-value) Kcal/mol. Results:Squalene, a flavonoid compound present in Costus igneus has good docking activity with the least e-value of –7.22 kcal/mol and the residues ASN:5, 481; PRO:4, 223, 332; ASP:402, ARG:10, 252, 398, 421; VAL:401, GLY:403, 9, 334; THR: 6, 11; GLN:8; PHE:222, 335 SER:3, 226; LEU:217 were might play important roles in binding with this compound. Lesser the E-value greater the acceptability of compound as a drug and so it is considered as an effective ligand in inhibiting Human Pancreatic Alpha-Amylase. Conclusion: The results are expected to be useful in conductingin vitro andin vivo screenings on animal model which may lead to the development of more effective and potent new chemical entities with anti-diabetic property. References: [1] Ameen, F., Mamidala, E., Davella, R., & Vallala, S. (2021). Rilpivirine inhibits SARS-CoV-2 protein targets: A potential multi-target drug. 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