Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors

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dc.careerEscuela de Ciencias Químicases
dc.category.authorprincipalen_US
dc.contributor.authorMeneses Olmedo, Lorena Maribel
dc.contributor.correspondingMeneses Olmedo, Lorena Maribel
dc.countryEcuadores
dc.date.accessioned2023-11-04T21:45:50Z
dc.date.available2023-11-04T21:45:50Z
dc.date.issued2021-05
dc.dedication.authorTCes
dc.description.abstractIn the present study, we performed a computational study to gain insights on the binding mode and high affinity of pregabalin, its inactive isomer (R-pregabalin) and gabapentin when modulating voltage-gated calcium channels. Quantum chemical descriptors were evaluated at two different levels of theory (ωB97XD and B3LYP-D3) for the three molecules. The results show that the three ligands have similar quantum chemical descriptors, suggesting that the affinity is governed by the binding pose and the ability to access the pocket. The binding mode analysis of pregabalin indicates that it is interacting with 12 residues (6 hydrogen bonds) including Arg217, which is key to pregabalin action mechanism. Our results suggest that the electrostatic interactions and the hydrogen bonds between pregabalin and Arg217 could explain its high affinity, highlighting the importance of Arg217 in the pharmacological action.en_US
dc.facultyCiencias Exactas y Naturaleses
dc.id.author1002429411
dc.id.type1
dc.identifier.doihttps://doi.org/10.1016/j.comptc.2021.113200
dc.identifier.issn2210-271X
dc.identifier.urihttps://repositorio.puce.edu.ec/handle/123456789/6105
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S2210271X21000591
dc.indexed.databaseScimago Journal Rankes
dc.language.isoen
dc.list.authorsMeneses, L., Cuesta, S., Salgado, G., Muñoz, P., Gerli, L., Mendoza-Huizar, L., Belhassan, A.
dc.magazine.pageRange1-6
dc.magazine.titleComputational and Theoretical Chemistryen_US
dc.magazine.volumeChapter1199
dc.rightsOpenAccessen
dc.statepublisheden_US
dc.subjectAnalgésicoses
dc.subjectAnticonvulsivanteses
dc.subjectAnsiolíticoses
dc.subjectAnalgésicos
dc.subjectAnticonvulsivantes
dc.subjectAnsiolíticos
dc.titleComputational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptorsen_US
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