Bibliographic citations
Arribasplata, E., Jara, L. (2021). Análisis computacional de metabolitos de Plantago major L. como futuros candidatos a fármacos antiinflamatorios. [Universidad Nacional de Trujillo]. https://hdl.handle.net/20.500.14414/19307
Arribasplata, E., Jara, L. Análisis computacional de metabolitos de Plantago major L. como futuros candidatos a fármacos antiinflamatorios. []. PE: Universidad Nacional de Trujillo; 2021. https://hdl.handle.net/20.500.14414/19307
@misc{renati/1049818,
title = "Análisis computacional de metabolitos de Plantago major L. como futuros candidatos a fármacos antiinflamatorios.",
author = "Jara Rojas, Luisa Marlyng",
publisher = "Universidad Nacional de Trujillo",
year = "2021"
}
ABSTRACT The research aimed to identify among the active metabolites with reported anti-inflammatory activity, present in the leaves of Plantago major L., the best candidate for active drug on cyclooxygenase-2 (COX-2). For this, the investigation began with a bibliographic search in some databases such as Academic Google, PubMed, and ScienceDirect, using Boolean connectors and keywords such as "Plantago major" AND "Antiinflammatory". Seven metabolites as a result of the search were identified to which the anti-inflammatory effect of Plantago major L. (plantain) was attributed: Aucubin, baicalein, hispidulin, oleanolic acid, glycyrrhetic acid, ursolic acid, and sitosterol. Subsequently, using the I-Tasser server, the three-dimensional prediction of the selected targets (cyclooxygenase-2) was performed, whose sequences were obtained from the NCBI database. The three-dimensional prediction was selected with the most optimal C-Score. Every optimal sequence was corroborated with crystals previously selected from the Protein Data Bank database by using the Pymol 2.4 program. On the other hand, the ligand structures were prepared for Molecular Docking by using the Open Babel program. Then, having the structure of the target and the ligands, the AutoDock Vina program was used to carry out molecular docking. The analyzes were repeated 50 times to obtain the values closest to reality. In this way it was possible to obtain the affinity energy (EA) of the 7 molecules and that of mefenamic acid -6.9, which was considered as a control molecule, of which only 3 were found to have an affinity for said receptor: aucubin, baicalein, and hispidulin presenting an EA of -5.8, -6.0 and -5.0 respectively. The pharmacodynamic, pharmacokinetic, and physicochemical analyzes of the three molecules and mefenamic acid were performed using the SwissADME and pkCSM servers. Concluding that by having a lower number of inhibitions towards CYP3A4, having an apparently acceptable half-life, not having toxicity, having a higher absorption percentage, having much higher affinity energy, an interaction towards SER516, not having violations to the Lipinski rule, a high or slightly lipophilic logP and because it had the lowest synthetic accessibility value, baicalein was the best molecule chosen in this research as a candidate for an anti-inflammatory drug.
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