Anti-diabetic drug discovery using bioactive compounds: Molecular docking insights

Abstract

Diabetes mellitus is a metabolic disorder that has become a global health problem. About 500 million people were estimated to be living with diabetes in 2018 with about 20 million in Africa and 2 million cases in Nigeria. Bioactive compounds offer an advanced starting point in the search for highly specific and potent modulator of bimolecular function as well as novel drugs, which can be studied with more precision by using computer aided drug design (CADD). Molecular docking employed for predicting the interactions between receptor and ligands is an integral aspect in drug discovery. The main objective is to attain ligand-receptor complex with optimized conformation and with the intention of possessing less binding free energy. Several studies have used this method to explore the potency of bioactive compounds to predict better alternatives in the search for an anti-diabetic drug with very effective therapeutic role and minimal side effects. This has been carried out by using several compounds such as Quercetin, against endogenous targets such as Glycogen phosphorylase, Peroxisome Proliferator-activated Receptor (PPAR)-y, Glucokinase, Protein Tyrosine Phosphatase 1-beta (PTP-1B), GLUT4, etc. In Silico tools such as Protein Database (PDB), GenBank and softwares such as Autodock and modeller are of major importance to these studies. The paper seeks to examine bioactive compounds basically quercetin that have been successfully identified through molecular docking and their molecular targets as well as recent advances in the use of molecular docking in the novel discovery and explanation of mechanisms of actions of some bioactive compounds in anti-diabetic drug discovery.

Molecular docking of secondary metabolites of marine macroalgae Sargassum vulgare against exotoxin A

“…In the docking approach, ligand-receptor interactions are studied and this system is based on the scoring function that predicts the binding a nity of the ligands to receptors (Gade et al, 2023). The main objective of molecular docking is to achieve a ligand-receptor complex with optimized conformation and to have less binding free energy (Teibo et al, 2021).…”