Integrated 3D-QSAR, molecular docking, and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors

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dc.contributor.authorEL KHATABI, Khalil
dc.contributor.authorAANOUZ, Ilham
dc.contributor.authorEl-MERNISSI, Reda
dc.contributor.authorSINGH, Atul Kumar
dc.contributor.authorAJANA, Mohammed Aziz
dc.contributor.authorLAKHLIFI, Tahar
dc.contributor.authorKUMAR, Shashank
dc.contributor.authorBOUACHRINE, Mohammed
dc.date.accessioned2024-01-16T14:23:06Z
dc.date.accessioned2024-08-13T10:34:57Z
dc.date.available2024-01-16T14:23:06Z
dc.date.available2024-08-13T10:34:57Z
dc.date.issued2021-02-14T00:00:00
dc.description.abstractAlzheimer's disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for acetylcholinesterase inhibitory activity were subjected to the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. Good predictability was achieved for comparative molecular field analysis (CoMFA) (Q2 = 0.604, R2 = 0.863, rext2 = 0.701) and comparative molecular similarity indices analysis (CoMSIA) (Q2 = 0.606, R2 = 0.854, rext2 = 0.647). The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of acetylcholinesterase of this class. Based on these findings, a new series of 1,2,3-triazole based derivatives were designed, among which compound A1 with the highest predictive activity was subjected to detailed molecular docking and compared to the most active compound. The selected compounds were further subjected to 20 ns molecular dynamics (MD) simulations to study the comparative conformation dynamics of the protein after ligand binding, revealing promising results for the designed molecule. Therefore, this study could provide worthy guidance for further experimental analysis of highly effective acetylcholinesterase inhibitors. � 2021 TUBITAK. All rights reserved.en_US
dc.identifier.doi10.3906/kim-2010-34
dc.identifier.issn13000527
dc.identifier.urihttps://doi.org/10.3906/kim-2010-34
dc.identifier.urihttp://10.2.3.109/handle/32116/2841
dc.language.isoen_USen_US
dc.publisherTUBITAKen_US
dc.subject1,2,3-triazoleen_US
dc.subjectAcetylcholinesterase inhibitory activityen_US
dc.subjectAlzheimer's diseaseen_US
dc.subjectMolecular dockingen_US
dc.subjectMolecular dynamics simulationsen_US
dc.subjectThree-dimensional quantitative structure-activity relationshipen_US
dc.titleIntegrated 3D-QSAR, molecular docking, and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitorsen_US
dc.title.journalTurkish Journal of Chemistryen_US
dc.typeArticleen_US
dc.type.accesstypeOpen Accessen_US

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