Insights of potential trypanocidal effect of the synthetic derivative (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one: in vitro assay, MEV analysis, quantum study, molecular docking, molecular dynamics, MPO analysis, and predictive ADMET
Márcia Machado Marinho, Matheus Nunes da Rocha, Emanuel Paula Magalhães, Lyanna Rodrigues Ribeiro, Caio Henrique Alexandre Roberto, Francisco Wagner Queiroz Almeida-Neto, Marília Lopes Monteiro, João Victor Serra Nunes, Ramon Róseo Paula Pessoa Bezerra de Menezes, Emmanuel Silva Marinho, Pedro de Lima‐Neto, Alice Maria Costa Martins, Hélcio Silva dos Santos
Topics & Concepts
In vitroChemistryCombinatorial chemistryStereochemistryComputational chemistryBiochemistryTrypanosoma species research and implicationsBioactive Compounds and Antitumor AgentsComputational Drug Discovery Methods