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Ugi efficient synthesis of novel N–alkylated lipopeptides, antimicrobial properties and computational studies in Staphylococcus aureus via MurD antibacterial target

dc.contributor.authorValdes, Oscar
dc.contributor.authorAli, Akbar
dc.contributor.authorCarrasco-Sánchez, Verónica
dc.contributor.authorCabrera-Barjas, Gustavo
dc.contributor.authorDuran-Lara, Esteban
dc.contributor.authorIbrahim, Muhammad
dc.contributor.authorAhmad, Sajjad
dc.contributor.authorMoreno, Rachel
dc.contributor.authorConcepción, Odette
dc.contributor.authorDe la Torre, Alexander F.
dc.contributor.authorAbrar, Muhammad
dc.contributor.authorMorales-Quintana, Luis
dc.contributor.authorabril, diana
dc.date.accessioned2024-12-27T14:02:14Z
dc.date.available2024-12-27T14:02:14Z
dc.date.issued2023
dc.identifier.urihttp://repositorio.ucm.cl/handle/ucm/5816
dc.description.abstractLipopeptides are medicinally essential building blocks with strong hemolytic, antifungal and antibiotic potential. In the present research article, we are presenting our findings regarding the synthesis of N–alkylated lipopeptides via Ugi four-component approach, their antimicrobial potential against pathogenic (Gram-positive and Gram-negative) bacteria, as well as computational studies to investigate the compounds binding affinity and dynamic behavior with MurD antibacterial target. Molecular docking demonstrated the compounds have good binding ability with MurD enzyme. The FT94, FT95 and FT97 compounds revealed binding affinity scores of −8.585 kcal mol− 1, −7.660 kcal mol− 1 and −7.351 kcal mol− 1, respectively. Furthermore, dynamics analysis pointed the systems high structure dynamics. The docking and simulation results were validated by binding free energies, demonstrating solid intermolecular interactions and in the assay in vitro, the Minimal Inhibitory Concentration (MIC) of FT97 to Staphylococcus aureus (S. aureus) was 62.5 μg/mL. In conclusion, a moderate inhibitory response of peptoid FT97 was observed against the Gram-positive bacteria, S. aureus and B. cereus.es_CL
dc.language.isoenes_CL
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 Chile*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/*
dc.sourceComputational Biology and Chemistry, 106, 107932es_CL
dc.subjectN–alkylated lipopeptideses_CL
dc.subjectAntimicrobial activityes_CL
dc.subjectStaphylococcus aureuses_CL
dc.subjectMurD inhibitory activityes_CL
dc.subjectMolecular dockinges_CL
dc.subjectMolecular dynamics simulationes_CL
dc.titleUgi efficient synthesis of novel N–alkylated lipopeptides, antimicrobial properties and computational studies in Staphylococcus aureus via MurD antibacterial targetes_CL
dc.typeArticlees_CL
dc.ucm.facultadFacultad de Ciencias Básicases_CL
dc.ucm.indexacionScopuses_CL
dc.ucm.indexacionIsies_CL
dc.ucm.urisciencedirect.ucm.elogim.com/science/article/pii/S1476927123001238?via%3Dihubes_CL
dc.ucm.doidoi.org/10.1016/j.compbiolchem.2023.107932es_CL


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Atribución-NoComercial-SinDerivadas 3.0 Chile
Excepto si se señala otra cosa, la licencia de la publicación se describe como Atribución-NoComercial-SinDerivadas 3.0 Chile