Bibliographic citations
Horna, A., López, J. (2022). Análisis in silico de los metabolitos polifenólicos presentes en Zea mays L. variedad “morada” sobre HMG-CoA reductasa [Universidad Nacional de Trujillo]. https://hdl.handle.net/20.500.14414/19536
Horna, A., López, J. Análisis in silico de los metabolitos polifenólicos presentes en Zea mays L. variedad “morada” sobre HMG-CoA reductasa []. PE: Universidad Nacional de Trujillo; 2022. https://hdl.handle.net/20.500.14414/19536
@misc{renati/1043056,
title = "Análisis in silico de los metabolitos polifenólicos presentes en Zea mays L. variedad “morada” sobre HMG-CoA reductasa",
author = "López Gamboa, July Anacé",
publisher = "Universidad Nacional de Trujillo",
year = "2022"
}
ABSTRACT The present research work aimed to identify the polyphenolic metabolites present in cobs and grains of Zea mays L. variety "purple", reported in the literature, with the greatest interaction on HMG-CoA reductase by in silico assay. For this purpose, an information search was carried out in databases such as: Academic Google, PubMed, ScienceDirect and Scopus, using the combination of terms; “Zea mays L.” AND “Polyphenols”. Twenty-two polyphenolic compounds were identified in cobs and grains of Zea mays L. variety "purple", these were the ligands. The structures of the controls and the ligands were prepared in the Open Babel program and parameterized using AutoDock Tools. In addition, the crystal structure of HMG-CoA reductase was downloaded from the Protein Data Bank database with the entry code 1DQA, likewise, it was prepared in the PyMOL program and parameterized using AutoDock Tools. Once the ligands and target were obtained, the molecular Docking run was carried out in AutoDock Vina, the run was 100 times for each ligand-target. The results of the molecular Docking run show that those with the lowest affinity energy (ΔG°) were twelve molecules, but mainly the highest affinity for HMG-CoA reductase belongs to protocatechuic acid (-6.8 kcal/mol), caffeic acid (-6.7 kcal/mol), vanillic acid (-6.4 kcal/mol), ferulic acid (-6.2 kcal/mol), p-coumaric acid (-6.0 kcal/mol) and acid 4-hydroxybenzoic (-6.0 kcal/mol), additionally interact through hydrogen bonds with important amino acids ASN 658, ARG 590 and GLU 559 of HMG-CoA reductase. The analysis of the physicochemical and pharmacokinetic properties of the twelve polyphenolic molecules was carried out in SwissADME and pkCSM, showing that protocatechuic, caffeic, vanillic, ferulic, p-coumaric and 4-hydroxybenzoic acids present an optimal range of lipophilicity, have good solubility, absorption exceeds 30%, they are not substrates or inhibitors of: P-gp, CYP2D6 and CYP3A4, they would not easily cross the blood- brain barrier and would not present mutagenic problems. Therefore, these observations provide information on how the polyphenols of Zea mays L. variety "purple" could act on HMG-CoA reductase, and with the prediction of the physicochemical and pharmacokinetic properties, it has allowed to know structures as potential alternatives for the treatment of hypercholesterolemia.
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