A pedagogical view about the design of isoxazolyl-penicillins of the ampc betalactamase receptor 1fcm using the docking molecular technique
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Keywords
Cloxacillin, Isoxazolyl penicillins, Betalactamase, Molecular docking
Abstract
The present work mainly exposes the result of the search for molecules, derived from the structural changes of the drug Cloxacillin in its phenyl radical, which is chlorinated, likewise, the selection of the pharmacophore group is evidenced, which allowed to specify the aforementioned objective. Secondly, the selected target was beta-lactamase, with 1FCM nomenclature, registered in the database, Protein Data Bank, in the same way, the amino acids involved in non-covalent interactions are found, in this order of ideas, they were raised, 22 molecules that presented an affinity energy lower than -8.0 Kcal/mol, this data stated above, will become the reference value, to postulate 6 molecules that have registered a lower affinity, generated by the Autodock Vina software. To conclude, the structural optimization of the leading drug is given as a result, together with its new interactions in the amino acids LYS64, ASN149, THR313 and SER61.
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Laura Alejandra Heredia Parra, Francisco José de Caldas District University, Colombia
Student in training of the Bachelor of Chemistry program, Francisco José de Caldas District University, Teacher in training in different private primary and secondary educational institutions.
Edson Armando Vigoya Ovalle, Francisco José de Caldas District University, Colombia
Student in training of the Bachelor of Chemistry program, Francisco José de Caldas District University, Teacher in training in different private primary and secondary educational institutions.
Astrid Ramírez Valencia, Francisco José de Caldas District University, Colombia
Professor-researcher, Francisco José de Caldas District University Bogotá, Colombia, Ph.D. in Language and Culture, trainer of English teachers for more than 25 years. Researcher and teacher at the Francisco José de Caldas District University.
Luis Eduardo Peña Prieto, Francisco José de Caldas District University, Colombia
Professor-Researcher, Francisco José de Caldas District University Bogotá, Colombia, Ph.D. in Chemistry, teacher of different areas of chemistry (general, inorganic, analytical, thermodynamic, organic) for more than 26 years, with research interests in water analysis and treatment, management of ordinary and hazardous waste and environmental education.