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• W2801344105 abstract "Galantamine (Gnt) is a natural alkaloid inhibitor of acetylcholinesterase and is presently one of the most used drugs in the treatment against Alzheimer’s disease during both the initial and intermediate stages. Among several natural Gnt derivatives, sanguinine (Sng) and lycoramine (Lyc) attract attention because of the way their subtle chemical differences from Gnt lead to drastic and opposite distinctions in inhibitory effects. However, to date, there is no solved structure for these natural derivatives. In the present study, we applied computational modeling and free energy calculation methods to better elucidate the molecular basis of the subtle distinctions between these derivatives and Gnt. The results showed that differences in the mobility of the non-aromatic ring carried by the Lyc-like sp2–sp3 modification display drastic conformational, vibrational, and entropic penalties at binding compared to Gnt. Additionally, the establishment of a stronger hydrogen bond network added enthalpic advantages for the linkage of the Sng-like methoxy–hydroxy substituted ligands. These results, which suggest an affinity ranking in agreement with that found in the literature, provided insights that are helpful for future planning and development of new anti-Alzheimer’s disease drugs." @default.
• W2801344105 created "2018-05-17" @default.
• W2801344105 creator A5061687828 @default.
• W2801344105 creator A5088088790 @default.
• W2801344105 date "2018-05-17" @default.
• W2801344105 modified "2023-09-24" @default.
• W2801344105 title "Cooperative hydrogen bonds and mobility of the non-aromatic ring as selectivity determinants for human acetylcholinesterase to similar anti-Alzheimer’s galantaminics: a computational study" @default.
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• W2801344105 doi "https://doi.org/10.1080/07391102.2018.1470036" @default.
• W2801344105 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29697300" @default.
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