MOLECULAR DOCKING STUDIES AND ADMET PROFILING OF BIOACTIVE COMPOUNDS FROM Acalypha wilkesiana MUELL. ARG ETHANOL LEAF EXTRACT AS POTENTIAL ALPHA GLUCOSIDASE INHIBITOR

ABSTRACT Type 2 diabetes, which affects the majority of diabetic patients, is a serious health issue in both developed and developing nations. One of the biggest challenges in managing this condition is controlling hyperglycemia. An effective therapeutic approach for controlling hyperglycemia associated with type 2 diabetes is to target alpha-glucosidase, an enzyme that functions by hydrolysing carbohydrates into their glucose subunits. One of the main goals in the search for possible medications to treat type 2 diabetes is the inhibition of this enzyme, which lowers the absorption of glucose in the small intestine. Phytochemicals from Acalypha wilkesiana have demonstrated its antidiabetic properties. This study aimed to predict the binding interactions between phytoconstituents of Acalypha wilkesiana as alpha-glucosidase Inhibitors. The GC-MS analysis revealed a total of 38 compounds, of which 16 had desirable physicochemical properties. All desirable compounds were tested for docking activities and five (5) have shown a binding affinity towards the target enzyme with different binding energies .i.e CID 542175 (Cyclooctane) -5.60 kcal/mol, CID 591597 (4-Acetoxy-3-methoxystyrene),-5.58kcal/mol, CID 537288 (4-Acetoxy-3-methoxystyrene) -5.28 kcal/mol, CID 19490 (2H-pyran-2-one,tetrahydro-3,6-dimethyl) -5.24 kcal/mol, and CID 545772 (3-methyl-2-(2-oxopropyl)furan) with -5.01 kcal/mol arranged in descending order of binding affinity. All five compounds were further tested for pharmacokinetics activities such as BBB, GIA, CYP2D6 Inhibitor, etc and all had desirable pharmacokinetics properties. Following successful validation, the compounds exhibiting favorable pharmacokinetic characteristics were identified and deemed appropriate candidates for alpha-glucosidase inhibitory activity. Keywords: Diabetes; Acalypha wilkesiana; Gas Chromatography-Mass Spectrometry; Molecular Docking