{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Prejano M"],"funding":["Ciencia Básica y de Frontera","Estancias Posdoctorales por México","CONACyT","Università della Calabria","Dipartimento di Chimica e Tecnologie Chimiche"],"pagination":["e202400653"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11747580"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["26(1)"],"pubmed_abstract":["Quinoline represents a promising scaffold for developing potential drugs because of the wide range of biological and pharmacological activities that it exhibits. In the present study, quinoline derivatives obtained from CADMA-Chem docking protocol were investigated in the mean of molecular dynamics simulations as potential inhibitors of acetylcholinesterase enzyme. The examined species can be partitioned between neutral, dq815 (2,3 dihydroxyl-quinoline-4-carbaldehyde), dq829 (2,3 dihydroxyl-quinoline-8-carboxylic acid methane ester), dq1356 (3,4 dihydroxyl-quinoline-6-carbaldehyde), dq1368 (3,4 dihydroxyl-quinoline-8-carboxylic acid methane ester) and dq2357 (5,6 dihydroxyl-quinoline-8-carboxylic acid methane ester), and deprotonated, dq815_dep, dq829_dep, dq1356_dep and dq2357_dep. Twelve"],"journal":["Chemphyschem : a European journal of chemical physics and physical chemistry"],"pubmed_title":["Evaluating Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease."],"pmcid":["PMC11747580"],"funding_grant_id":["CBF2023-2024-1141"],"pubmed_authors":["Alcaro S","Prejano M","Felipe Hernandez-Ayala L","Galano A","Marino T","Romeo I","Gabriel Guzman-Lopez E"],"additional_accession":[]},"is_claimable":false,"name":"Evaluating Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease.","description":"Quinoline represents a promising scaffold for developing potential drugs because of the wide range of biological and pharmacological activities that it exhibits. In the present study, quinoline derivatives obtained from CADMA-Chem docking protocol were investigated in the mean of molecular dynamics simulations as potential inhibitors of acetylcholinesterase enzyme. The examined species can be partitioned between neutral, dq815 (2,3 dihydroxyl-quinoline-4-carbaldehyde), dq829 (2,3 dihydroxyl-quinoline-8-carboxylic acid methane ester), dq1356 (3,4 dihydroxyl-quinoline-6-carbaldehyde), dq1368 (3,4 dihydroxyl-quinoline-8-carboxylic acid methane ester) and dq2357 (5,6 dihydroxyl-quinoline-8-carboxylic acid methane ester), and deprotonated, dq815_dep, dq829_dep, dq1356_dep and dq2357_dep. Twelve","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Jan","modification":"2026-05-02T14:32:45.42Z","creation":"2025-04-05T23:34:30.973Z"},"accession":"S-EPMC11747580","cross_references":{"pubmed":["39301943"],"doi":["10.1002/cphc.202400653"]}}