Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology

Molecular Diversity
R García-DomenechJorge Gálvez

Abstract

Multi-target QSAR is a novel approach that can predict simultaneously the activity of a given chemical compound on different pharmacological targets. In this work, we have used molecular topology and statistical tools such as multilinear regression analysis and artificial neural networks, to achieve a multi-target QSAR model capable to predict the antiprotozoal activity of a group of benzyl phenyl ether diamine derivatives. The activity was related to three parasites with a high prevalence rate in humans: Trypanosoma brucei rhodesiense, Plasmodium falciparum, and Leishmania donovani. The multi-target model showed a high regression coefficient (R(2) = 0.9644 and R(2) = 0.9235 for training and test sets, respectively) and a low standard error of estimate (SEE = 0.279). Model validation was performed with an external test (R(2) = 0.9001) and a randomization analysis. Finally, the model was applied to the search of potential new active compounds.

References

Mar 1, 1995·Journal of Chemical Information and Computer Sciences·J GálvezR Soler
Mar 31, 2007·Drug Discovery Today·Wayne Materi, David S Wishart
Jan 24, 2008·Antimicrobial Agents and Chemotherapy·Nassira MahmoudiDominique Mazier
Feb 28, 2008·Chemical Reviews·Ramón García-DomenechLionello Pogliani
Feb 27, 2010·Bioorganic & Medicinal Chemistry·Francisco J Prado-PradoHumberto González-Díaz
Jul 1, 2011·Molecular Diversity·María Gálvez-LlompartRamón García-Domenech
Jun 13, 2012·Molecular BioSystems·Alejandro Speck-PlancheM Natália D S Cordeiro
Jun 28, 2012·Current Computer-aided Drug Design·Jorge GálvezRamón García-Domenech
Feb 12, 2013·International Journal of Antimicrobial Agents·E Y Klein
May 15, 2013·Expert Opinion on Drug Discovery·Ramón García-DomenechJorge Gálvez
May 25, 2013·Current Computer-aided Drug Design·Vanessa Aguiar-PulidoCristian R Munteanu
Jul 23, 2013·European Journal of Medicinal Chemistry·Donald A PatrickRichard R Tidwell
Aug 7, 2013·Pathogens and Global Health·Peter BabokhovNnaemeka C Iriemenam
Sep 11, 2013·Journal of Medicinal Chemistry·Ian H Gilbert
Sep 21, 2013·Drug Discovery Today. Technologies·Christos A Nicolaou, Nathan Brown
Oct 23, 2013·Future Medicinal Chemistry·Lori FerrinsJonathan B Baell
Oct 23, 2013·Future Medicinal Chemistry·Masoom YasinzaiGul Shahnaz
Nov 30, 2013·Nature Reviews. Drug Discovery·John G CummingHongming Chen
Jan 24, 2014·Drug Discovery Today. Technologies·Jorge GalvezRamon Garcia-Domenech
Apr 15, 2014·Current Computer-aided Drug Design·Riccardo ZanniRamón García-Domenech
Apr 26, 2014·PLoS Neglected Tropical Diseases·Serap AksoyYeya Toure
Apr 30, 2014·Trends in Parasitology·Stephen Patterson, Susan Wyllie
May 14, 2014·Current Drug Discovery Technologies·Volodymyr ProkopenkoValery Kukhar
May 17, 2014·Clinical Epidemiology·Paul D Ready
Jun 6, 2014·PLoS Neglected Tropical Diseases·Hayley E MablesonSusan Christina Welburn
Jun 15, 2014·Molecular and Biochemical Parasitology·Carol Hopkins Sibley

❮ Previous
Next ❯

Citations

Jun 5, 2020·Expert Opinion on Drug Discovery·Riccardo ZanniJorge Galvez
Mar 18, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Andrey A Toropov, Alla P Toropova
Jul 3, 2015·Expert Opinion on Drug Discovery·Riccardo ZanniJorge Galvez
Oct 14, 2016·Molecular Diversity·María Gálvez-LlompartJorge Gálvez

❮ Previous
Next ❯

Related Concepts

Related Feeds

African Trypanosomiasis

African trypanosomiasis, also known as sleeping sickness, is an insect-borne parasitic disease of humans and other animals. It is caused by protozoa of the species Trypanosoma brucei and almost invariably progresses to death unless treated. Discover the latest research on African trypanosomiasis here.