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Molecular Docking Insights to Anti-Diabetic Drug Discovery Using Bioactive Compounds

Oluwafemi John Teibo

Diabetesmellitusisametabolicdisorderthathasbecomeaglobalhealthproblem.About500millionpeople 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 modulatorofbimolecularfunctionaswellasnoveldrugs,whichcanbestudiedwithmoreprecisionbyusing computer aided drug design (CADD). Molecular docking employed for predicting the interactions between receptor and ligandsis an integral aspect in drug discovery. The main objective isto 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 alternativesinthesearchforananti-diabeticdrugwithveryeffectivetherapeuticroleandminimalsideeffects. ThishasbeencarriedoutbyusingseveralcompoundssuchasQuercetinandYohimbineamongothers,against endogenoustargetssuchasGlycogenphosphorylase,PeroxisomeProliferator-activatedReceptor(PPAR)-y, Glucokinase,ProteinTyrosinePhosphatase1-beta(PTP-1B),GLUT4,etc.InSilicotoolssuchasProteinDatabase (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 antidiabetic drug discovery.