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- Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to develop new target drugs for glucokinase such as diabetes and obesity. Therefore, the study explored a computational approach to predict identified compounds from Entada africana following its intermolecular interactions with the allosteric binding site of the enzymes. We retrieved the three-dimensional (3D) crystal structure of glucokinase (PDB ID: 4L3Q) from the online protein data bank and prepared it using the Maestro 13.5, Schrödinger Suite 2022-3. The compounds identified were subjected to ADME, docking analysis, pharmacophore modeling, and molecular simulation. The results show the binding potential of the identified ligands to the amino acid residues, thereby suggesting an interaction of the amino acids with the ligand at the binding site of the glucokinase activator through conventional chemical bonds such as hydrogen bonds and hydrophobic interactions. The compatibility of the molecules was highly observed when compared with the standard ligand, thereby leading to structural and functional changes. Therefore, the bioactive components from Entada africana could be a good driver of glucokinase, thereby paving the way for the discovery of therapeutic drugs for the treatment of diabetes and its related complications.
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- Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. It provides innovative methods that can speed up drug discovery and lower costs thereby results to increase enthusiasm at developing instinctive antidiabetic agents as alternatives for managing diabetes. Nymphaea lotus, a plant with medicinal properties known for its anti-diabetic effects, contains bioactive components like N-acetyl glucosamine. An in silico study was conducted to investigate its potential in targeting proteins related to diabetes. Molecular docking studies, toxicity prediction, examination of drug depiction, and Molecular Dynamics Simulation (MDs) of the ligands with the identified receptor target were conducted using the Schrodinger platform. The receptor-ligand complex of Nymphaea lotus was compared with known inhibitors. Molecular dynamics simulation, principal component analysis, and free energy landscape analysis showed that the binding affinity of the Nymphaea lotus complex was higher than that of reference ligands. This suggests that Nymphaea lotus and its bioactive compounds have promising medicinal value for managing type 2 diabetes, warranting further research into their therapeutic potential.
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