Crystal structure, quantum chemical insights, andmolecular docking studies ofNaryl-2-(N-disubstituted) acetamide compounds: potentialinhibitors for neurodegenerative enzymes

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dc.contributor.authorLorena Camargo Ayala
dc.contributor.authorMauricio Bedoya
dc.contributor.authorLuis Prent Peñaloza
dc.contributor.authorEfraín Polo Cuadrado
dc.contributor.authorIván Brito
dc.contributor.authorGerzon E. Delgado
dc.contributor.authorWendy González
dc.contributor.authorMargarita Gutierrez
dc.date.accessioned2026-04-10T14:11:33Z
dc.date.available2026-04-10T14:11:33Z
dc.date.issued2024
dc.description.abstractThe increase in and concern about neurodegenerative diseases continue to grow in an increasingly longlived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei. Their structures were established using UV-Visible, NMR, HRMS and IR techniques. Furthermore, we report the crystal structures that were obtained from compounds 5a–5d by X-ray diffraction. The compounds were evaluated as potential inhibitors of the monoxidase enzymes; A (MAO-A) and B (MAO-B), and cholinesterases; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) through in silico studies using the induced fit docking (IFD) method and binding free energy (DGbind) calculations by the MMGBSA method. Interestingly, compounds 5b, 5c and 5d showed much better DGbind than the reference drug Zonisamide. Compound 5c is the best in the series, which indicates a potential selective affinity of our compounds against MAO-B, which could be a promising finding in the search for new drugs for Parkinson's disease treatment. The acetamide crystal exhibits moderate NLO properties suggesting that it could be considered a potential candidate for application in nonlinear optical devices.
dc.description.sponsorshipUniversidad de Ibagué Research Fund, Ibague, Colombia, project No. 20-002-INT FONDECYT-ANID postdoctoral grant No 3210774
dc.identifier.doi10.1039/d3ra08649f
dc.identifier.issn20462069
dc.identifier.urihttps://repositorioabierto.uantof.cl/handle/uantof/689
dc.language.isoen
dc.rightsAttribution-NonCommercial 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.sourceRSC Advances
dc.titleCrystal structure, quantum chemical insights, andmolecular docking studies ofNaryl-2-(N-disubstituted) acetamide compounds: potentialinhibitors for neurodegenerative enzymes
dc.typeArticle
oaire.citation.volume14
organization.identifier.rorUniversidad de Antofagasta
uantof.identificator.departmentDepartamento de Química
uantof.identificator.facultyFacultad de Ciencias Básicas
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