Журнал термодинамики и катализа
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Molecular Docking Insights to Anti-Diabetic Drug Discovery Using Bioactive Compounds

Oluwafemi John Teibo

Diabetes mellitus is a metabolic disorder that has become a global health problem. About 500 million people where 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 and Yohimbine among  others, 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 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