RT Journal Article
T1 DFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O
A1 Alcolea Palafox, Mauricio
A1 Posada Moreno, María Paloma
A1 Villarino Marín, Antonio Luis
A1 Martínez Rincón, María Del Carmen
A1 Ortuño Soriano, Ismael
A1 Zaragoza García, Ignacio
AB Four new potential agents muscarinic (allosteric modulators) were synthesized and studied by using the B3LYP density functional method. The optimum conformation and geometry structure of these compounds were determined and analyzed. Solvent effects were considered including a variable number (1–15) of explicit water molecules surrounding the compound in order to simulate the first hydration shell, as well as using the Tomasi’s polarized continuum model (PCM). A similar simultaneous analysis of the potents W84 and DUO-3O allosteric modulator of muscarinic receptors was also carried out. The effect of the hydration on the total atomic charges and several intermolecular distances of interest were also discussed. The biological activity against acetylcholine of our four synthesized bispyridinium salts was determined. Relationships/tendencies structure–activity were established. Several general conclusions were underlined.
PB Springer
SN 0920-654X
SN 1573-4951
YR 2011
FD 2011-12-22
LK https://hdl.handle.net/20.500.14352/131090
UL https://hdl.handle.net/20.500.14352/131090
LA eng
NO Alcolea Palafox, Posada-Moreno, Villarino-Marín, Martinez-Rincon, Ortuño-Soriano, Zaragoza-García. DFT calculation of four new potential agents muscarinic of bispyridinium type: Structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O. Journal of Computer-Aided Molecular Design. 2011;25(2):145-61.
DS Docta Complutense
RD 19 mar 2026