出版社：Academy & Industry Research Collaboration Center (AIRCC)
摘要：Each and every biological function in living organism happens as a result of protein-proteininteractions. The diseases are no exception to this. Identifying one or more proteins for aparticular disease and then designing a suitable chemical compound (known as drug) to destroythese proteins has been an interesting topic of research in bio-informatics. In previous methods,drugs were designed using only seven chemical components and were represented as a fixedlengthtree. But in reality, a drug contains many chemical groups collectively known aspharmacophore. Moreover, the chemical length of the drug cannot be determined beforedesigning the drug.In the present work, a Particle Swarm Optimization (PSO) based methodology has beenproposed to find out a suitable drug for a particular disease so that the drug-protein interactionbecomes stable. In the proposed algorithm, the drug is represented as a variable length tree andessential functional groups are arranged in different positions of that drug. Finally, thestructure of the drug is obtained and its docking energy is minimized simultaneously. Also, theorientation of chemical groups in the drug is tested so that it can bind to a particular active siteof a target protein and the drug fits well inside the active site of target protein. Here, severalinter-molecular forces have been considered for accuracy of the docking energy. Results showthat PSO performs better than the earlier methods.
关键词：Active Site; Docking; Electrostatic Force; Proteins; Van Der Waals Force
