Theoretical study of some anticancer compounds bioactivity with molecular modeling, molecular docking and molecular dynamics techniques
Abstract
The aim of the present thesis deals with the bioactivity study in a series of some anticancer drugs, using molecular modeling, docking and dynamics techniques.Five categories of anticancer drugs were examined, depending on their mechanism of action: antitumor antibiotics, antimetabolites, antimicrotubule agents, alkylating agents and other drugs. Firstly we designed and beautified the geometry of the compounds. The structure and the binding properties were examined properly. Then we applied molecular docking techniques on neoplastic proteins and tracked the possible interactions between them. The interactions of the drugs with the corresponding amino acids-nucleobases were isolated and molecular dynamics calculations were performed, in aqua environment, to ascertain their stability through time.The valuation of molecular docking concluded to acceptable results for DNA topoisomerase I, DNA topoisomerase II, heterodimer leucine and tubulin. At the active site of DNA topoisomerase I, inte ...
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