Clitoria fairchildiana is a common plant in Amazon rain forest. Popularly known as sombreiro, this plant has a great potential to use its phytochemical content for biological and medical applications. Stemonal, one of many phytochemical products extracted from "sobreiro", presents cytotoxic and anti-inflamatory activities, which means that has great potential for pharmaceutical applications. In order to collaborate with stemonal research, this paper studied the molecular properties of this molecule. The molecular structure of stemonal was optimized using semi-empiric methods, such as PM3, using ArgusLab® software. Molecular parameters, such as frontier orbitals (HOMO and LUMO), MESP and formation enthalpy were obtained. Also, molecular docking experiments were conducted in order to evaluate the applicability over AChE, and the coupling of stemonal in this enzyme shows that the phytochemical binds into the catalytic site of the enzyme, which means that the molecule inhibits the hydrolysis of acethylcoline, the neurotransmitter evolved into skeletal muscules. Therefore, stemonal molecule has great potential to be applied into pharmaceutical formulations to achieve a better treatment for Alzheimer's diesease.

Chagas disease is one of the biggest socioeconomic problems in Latin America. Caused by the protozoan parasite Trypanosoma cruzi, affecting 7 million people, causing approximately 14,000 deaths per year. Alternamide, a tricyclic alkaloid present in Alternanthera littoralis, an herbaceous plant found on beaches of the Brazilian its extracts are used in traditional medicine for treatment of infectious and inflammatory diseases, which showed anti Trypanocida activity. In this context, in the present work we present the results of the electronic, structural and pharmacokinetic characterization study of the promising phytopharmaceutical Alternamide A. Using the semi-empirical quantum formalism it was possible to identify the most stable conformation, boundary orbitals, calculate to identify nucleophilic sites and reactivity descriptors. Through in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) simulations, including solubility, blood-brain barrier (BHE), plasma protein binding, CYP2D6 binding, gastrointestinal absorption and hepatotoxicity, it was observed that good oral bioavailability and high-water solubility high gastrointestinal absorption. The synthetic accessibility score was 2.75, which means that it would be easy to synthesize the molecule under study. Highlighting what this study represents is a key step for future molecular docking and drug design studies for the development of inhibitors of the evolutionary forms of the molecule T-crossed.

No abstract