Diseño de un análogo de los fármacos aines para mejor inhibición de la Ciclooxigenasa 2

Abstract

A theoretical and experimental study is presented, the purpose of which was to determine a structure analogous to AINES family drugs that had better affinity energy and an optimal toxicity evaluation comparing it with studies found in the literature. The methodology was developed in three stages, during the first one the design of the structures that would improve the interaction was carried out; once designed, interactions with the protein Cyclooxygenase 2 were measured by molecular coupling methods using the Autodock Vina program and compared with experimental results found in the literature and also tested with the program. The second part consisted of measuring the toxicity in the PreADMET program of the structures that gave the best results, the toxicity was compared with that resulting for frequently used drugs such as acetaminophen, naproxen and ibuprofen. The third part ended with the attempt to synthesize one of the possible structures with the best molecular coupling with Cyclooxygenase 2. Once the candidate had been synthesized, infrared spectroscopy analysis was performed to confirm the success of the synthesis. In the test of the experimental designs of the molecules, more than forty positive tests were obtained with respect to naproxen (used as a reference for its high energy of affinity with Cyclooxygenase 2) of one hundred and twenty designed structures, although this number of positive tests decreased having Take into account the results of their toxicity, since the vast majority of them had greater toxicity than commercial drugs. In the synthesis attempt an appropriate result is hinted based on the reaction crudes obtained from the infrared spectra and it is recommended to carry out the procedures increasing the times and a subsequent purification in each one of the stages of the synthesis. like structural electronic modeling, they are quite appropriate methods to save time and money when you want to do a pharmaceutical study, as in this case.