Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana towards Glucokinase Stimulation: Computational Insight

Abstract

Abstract Glucokinase has play an important role in regulating blood glucose level and serves as one essential therapeutic target in type 2 diabetes management. Entada africana, medicinal plant and highly rich source of bioactive ligands with potency to develop new target drug for glucokinase such as diabetes and obesity. Therefore, the study explored computational approach to predict identified compounds from Entada africana following its intermolecular interactions with the enzymes allosteric binding site. Online retrieved of three-dimensional (3D) crystal structure of Glucokinase (PDB ID: 4L3Q) from the protein data bank and prepared using the Maestro 13.5, Schrödinger Suite 2022-3. The compounds identified were subjected to ADME, docking analysis, pharmacophore modeling and molecular simulation. The Result shows the binding potential of identified ligands to the amino acid residues thereby suggests an interaction of the amino acids with the ligand at the binding site of Glucokinase activator through conventional chemical bonds such as hydrogen bonds and hydrophobic interactions. The compatibility of the molecules is highly observed when compared with standard ligand thereby lead to structural and functional changes. Therefore, the bioactive components from Entada africana could be a good driver of glucokinase thereby pave the way for the discovery of therapeutic drugs for the treatment of diabetes and its related complications