Electronic, Structural and Pharmacocinetic Characterization of Tricyclic Alkaloid Alternamide A: A Semi-Empirical Quantum Study and Admet

Abstract

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.

5-Fluorouracil And Curcumin With Pectin Coating As a Treatment Regimen For Titanium Dioxide Induced Colon Cancer Model

“…Individual pellets were scanned at a rate of 4 mm/s with a resolution of 2 cm. Any peak's presence or absence in the physical mixture was compared to the presence or absence of any peak in the pure drugs [Fonseca et al 2019;Estácio et al 2019].…”

In Silico Studies of Sophoraflavanone G: Quantum Characterization and Admet

“…Thus it was possible to obtain the lowest potential energy conformation of the molecule, characterizing HOMO (Higher Energy Busy Molecular Orbital) (HOMO) LUMO (Low Energy Unoccupied Molecular Orbital) (LUMO) [20] [21] [22] and the reactivity descriptors, GAP (Amount of energy required for the electron to transition), electron affinity (A), ionization potential (I), electronegativity (χ), hardness (η), Chemical softness (S), chemical potential (µ) and electrophilicity index (Ω) (Table 1) [23]follows [24][25] [26][27][28] [29]. In addition to the descriptors, heat of formation was calculated, Dipole Moment and MESP (Electrostatic Potential Surface Map) [30].Avogadro software was used to visualize the results and render 3D structures [31][32].…”