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Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase
Authors:Roberto Pestana-Nobles  Yani Aranguren-Díaz  Elwi Machado-Sierra  Juvenal Yosa  Nataly J Galan-Freyle  Laura X Sepulveda-Montao  Daniel G Kuroda  Leonardo C Pacheco-Londoo
Affiliation:1.Life Science Research Center, Universidad Simón Bolívar, Barranquilla 080002, Colombia; (R.P.-N.); (Y.A.-D.); (E.M.-S.); (J.Y.); (N.J.G.-F.);2.Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA; (L.X.S.-M.); (D.G.K.)
Abstract:Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with β-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-spectrum β-lactamases (ESBLs), an actual public health problem. This is due to rapid mutations of bacteria when exposed to antibiotics. In this case, β-lactamases are enzymes used by bacteria to hydrolyze the beta-lactam rings present in the antibiotics. Therefore, it was necessary to explore novel molecules as potential β-lactamases inhibitors to find antibacterial compounds against infection caused by ESBLs. A computational methodology based on molecular docking and molecular dynamic simulations was used to find new microalgae metabolites inhibitors of β-lactamase. Six 3D β-lactamase proteins were selected, and the molecular docking revealed that the metabolites belonging to the same structural families, such as phenylacridine (4-Ph), quercetin (Qn), and cryptophycin (Cryp), exhibit a better binding score and binding energy than commercial clinical medicine β-lactamase inhibitors, such as clavulanic acid, sulbactam, and tazobactam. These results indicate that 4-Ph, Qn, and Cryp molecules, homologous from microalgae metabolites, could be used, likely as novel β-lactamase inhibitors or as structural templates for new in-silico pharmaceutical designs, with the possibility of combatting β-lactam resistance
Keywords:β  -lactamase  metabolites  microalgae  docking  molecular dynamic  inhibitors
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