CONSTRUCTION, OPTIMIZATION AND MOLECULAR DOCKING OF BIOACTIVE SUBSTANCES IN BIOMACROMOLECULES: A PRACTICAL TUTORIAL. In the last two decades, increasing advances in molecular biology and instrumental analysis for solving macromolecular structures have amplified the applicability of cheminformatics in drug discovery. In particular, molecular docking, an in silico structural-based method, has prospered as an efficient tool for understanding molecular interactions that drives formation of stable receptor-ligand systems. Brazil affords many research groups working hard on this subject; however, there is a lack of material in the Portuguese language, teaching how to apply molecular docking methodologies. Herein, we define and discuss a simple and low-cost workflow for molecular docking evaluation, comprising software installation (supplemental material) and how to use them for construction of small-molecules, perform docking calculations, analysis of the results and the preparation of quality figures. Given that, we have used free software and web-servers, as well as in silico tools supported by national funding agencies.

Alzheimer’s disease has about 9.9 million new cases annually, according to World Health Organization. Due to the increasing incidence of people affected by AD and the absence of an efficient treatment or cure so far, many researchers worldwide are involved in the search for novel promising drugs candidates, through several targets, exploring distinct structural patterns. In this context, we describe herein, focusing the last 20 years, strategic examples of substances with targets related to Alzheimer’s disease derived from natural products, such as alkaloids, chalcones, coumarins and flavonoids, in addition to carbamates and heterocyclic compounds. Furthermore, some cases are discussed where computational chemistry is used to better understand protein-ligand interactions.