A IMPORTÂNCIA DA EXPANSÃO DA MODELAGEM MOLECULAR COMO TÉCNICA PARA PESQUISAS DE NOVOS FARMACOS

Abstract

One of the most important advances in the creation of new drugs has been the use of molecular modeling, as it is an essential tool in the process of discovering new bioactive molecules, and also in the improvement of an existing prototype. Molecular variation is the chemical change of a heterogeneous, in order to improve its purpose as a drug, increasing its effectiveness, improving its percentage and extent of absorption, decreasing toxicity and modifying physicochemical characteristics such as solubility. Objectives: to highlight the importance of expanding molecular modeling as a technique for researching new therapeutic agents. ___________________________________________________________________________ Revista Amazônica de Ciências Farmacêuticas. 2022; 3(1): 1-8. 2 Methodology: This is a work through a bibliographic research of the last 10 years, using as a research instrument: books, periodicals, magazines, scientific articles, and national and international databases, such as PubMed and Scielo, using up as a molecular modeling descriptor. Results and discussion: Computational techniques allowed intermediate structures of reactions or hypothetical transition states to be modeled and their properties measured, enabling the study of conformations and properties of a molecule. Conclusions: A great variety of computer programs and methods have been developed to visualize the three-dimensional geometry (3D) and calculate the physical properties of drugs, aiming at the creation of new bioactive molecules, whose purpose is to develop safer medicines, with better results. specificity, increased drug-receptor selectivity, with the purpose of decreasing and/or eliminating adverse effects and toxicity of a drug.