STRUCTURAL ANALYSIS AND MOLECULAR MODELING STUDIES FOR NATURAL AND SYNTHETIC LIGANTS RELATED TO NEGLECTED DISEASES

Abstract

Neglected diseases are considered a serious and growing public health problem in developing countries because of the increased prevalence, morbidity, and mortality. Thus, this project proposes structural and molecular modeling studies for natural and synthetic substances involved in important neglected diseases, such as Chagas' disease and leishmaniasis. The main objective of this study is to understand the molecular factors involved during the interaction of known ligands and some biological targets, as well as planning new bioactive substances, drug candidates to treat diseases such as Chagas' disease and leishmaniasis. In this way, two main approaches will be used: (1) study of the relationships between chemical structure and biological activity of compound sets with known biological properties, and (2) molecular docking and virtual screening using the structures of some biological targets related to neglected diseases. For this, advanced computational methodologies will be used in the process of discovery and development of potential ligands of biological targets. Among the computational methodologies that will be used throughout this project, we highlight: (i) methods of quantum mechanics, used to obtain molecular properties; (Ii) statistical methods of analysis, used during multivariate data analyses; (Iii) molecular docking and virtual screening techniques, used to evaluate the factors that govern the interactions between bioactive ligands and biological targets. Therefore, the use of advanced computational methodologies will be of fundamental importance for the planning of new bioactive ligands that can be considered as potential candidates for the treatment of neglected diseases. (AU)