Insilico docking analysis of Dipeptidylpeptidase-4 (DPP-IV or CD26) with some selective bioflavonoids using Genetic Lamarckian Algorithm
Karthik Dhananjayan · Journal of computational methods in molecular design · 2014
Some selective polyphenolics was designed computati onally and screened through insilico docking studie s against crystal structure of Dipeptidylpeptidase-IV (DPP-IV ) as a projected target for Type 2 Diabetes Mellitu s. Insilico docking (rigid and flexible) methodology using Auto Dock 4.2 comprising a search method Genetic Lamarc kian algorithm was used. Genetic Lamarckian algorithm pan Automated Docking and has an advantage o f empirical binding free energy force field that allo ws the prediction of binding free energies, and hen ce binding constants, for docked ligands. In-silico evaluation shows satisfactory docking results, when compared with standard using rigid and as well as flexible docking It is c oncluded that investigational ligands has the poten tial of inhibiting DPP-IV and there by further screening (invitro and invivo) studies can be carried out in order to find out optimized bioflavonoids for treating type2diabetes mellitus.