A genetic algorithm based approach for comparative docking analysis of breast cancer susceptibility protein with circumin.

Premalatha, V.; Venkatesan, P.

International Journal of Pharma and Bio Sciences; 2013; 4; 325-338.

Abstract: In recent years, the demands on drug discovery process have increased dramatically, partly because of the necessity to recognize novel target that are both pertinent to disease and chemically tractable. The emergence of bioinformatics gives room to investigate diseases at the molecular level using computational techniques. Curcumin, is one of the biologically active phytochemical compounds which act a target, for treatment of number of diseases. The key protein breast cancer type 1 susceptibility protein (BRCA1) which upon mutation plays major roles in cyst formation and carriers have a 4-fold increased risk of colon cancer and increased chance of bilateral cancers (breast-ovarian cancer). In this study, docking scores and protein-ligand interactions are obtained using genetic algorithm, local search algorithm and simulated annealing algorithm for molecular docking with curcumin. Among them the docking scores and interactions obtained using genetic algorithm indicates curcumin as potential and natural therapeutic agent to combat breast cancer than the other algorithms. The efficiency of genetic algorithm relative to simulated annealing algorithm and local search algorithm is proved by docking cyclooxygenase 2 with aspirin and ibuprofen.

Keywords: Genetic algorithm; Simulated annealing algorithm; Local search algorithm; Molecular Docking; Breast cancer; Curcumin

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