Characterization of rotenoid stemonal by semiempirical methods and molecular docking

Abstract

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.

In silico ecotoxicology and molecular docking of halogenated and oxygenated rotenoid derivatives

“…Nevertheless, these compounds were applied as pesticides (De Oliveira et al, 2020;Lucio et al, 2019;Reges et al, 2019), but due to their structural constitution, they are being investigated for medical bioactivities, such as antibacterial (Silva, 2011), antifungal (David et al, 2018) and cytotoxic (Inácio, 2007).…”

In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives

“…Nevertheless, these compounds were applied as pesticides (De Oliveira et al, 2020;Lucio et al, 2019;Reges et al, 2019), but due to their structural constitution, they are being investigated for medical bioactivities, such as antibacterial (Silva, 2011), antifungal (David et al, 2018) and cytotoxic (Inácio, 2007).…”