Open AccessA pedagogical view about the design of isoxazolyl-penicillins of the ampc betalactamase receptor 1fcm using the docking molecular technique
Author(s) -
Laura Alejandra Heredia Parra,
Edson Armando Vigoya Ovalle,
Astrid Ramírez Valencia,
Luis Eduardo Peña Prieto
Publication year - 2021
Publication title -
boletín redipe
Language(s) - English
Resource type - Journals
ISSN - 2256-1536
DOI - 10.36260/rbr.v10i9.1432
Subject(s) - pharmacophore , autodock , docking (animal) , chemistry , stereochemistry , computational biology , molecule , computational chemistry , combinatorial chemistry , biochemistry , biology , organic chemistry , medicine , nursing , in silico , gene
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.