Examining the mixing behavior of some synergistic and antagonist drug combinations used in cancer treatment through molecular simulation

Identification of suitable drug combinations is one of the most important steps among the conventional approaches for determining the appropriate drug for cancer treatment. Drugs used in combination to treat cancer can increase or decrease the effects of each other. As a result of the combined use of different drugs, cancer cells can be destroyed without harming beneficial, living cells in the individual. Since the development process of chemotherapy drugs takes a very long time, the development of alternative treatment methods requires an accurate definition of which drugs will be used in combination. Therefore, determining appropriate rules for the prediction of synergistic and antagonist effects of the drugs will speed up the selection process of the convenient drugs in the treatment phase. The aim of this thesis is to use molecular simulation methods to computationally predict the molecular level properties of drugs whose synergistic and antagonistic behavior is already known experimentally. The synergistic drugs determined within the scope of the thesis are amygdalin/5-fluorosil and amygdalin/metronidazole; antagonist drugs are amygdalin/miltefosine and amygdalin/cisplatin. The molecular dynamics method, which includes the atomic structures of the systems examined within the scope of the thesis, was used. The molecular structures of drug mixtures were created in a computer environment and, as a result of simulations, the interactions between these structures were examined in terms of their thermodynamic and structural properties. Since there are too many drug combinations, it takes too much time to study the synergistic and antagonist behavior with wet experiments. For this reason, the results obtained within the scope of the thesis aim to accelerate the characterization process of same properties of drugs, which require intensive experimental work, through computer simulations.