Producción Científica Profesorado

Theoretical study: Electronic structure and receptor interaction of four type bis-1,4-dihydropyridine molecules.



Cruz Borbolla, Julian

2018

Theoretical study: Electronic structure and receptor interaction of four type bis-1,4-dihydropyridine molecules, Cisneros, G.I.V., Vásquez-Pérez, J.M., Cruz-Borbolla, J., Gómez-Castro, C.Z., Nicolás-Vázquez, M.I., Miranda Ruvalcaba, R., Computational and Theoretical Chemistry, 1123 (2018) 102-110


Abstract


The structure of four type bis-1,4-dihydropyridine molecules was completely optimized employing semiempirical (PM3), ab initio (HF/3-21G(d), B3LYP/6-31G(d) and B3LYP/6-311++G(d,p) methods. The B3LYP/6-311++G(d,p) theory level provided a flat boat conformation. The observed ring distortions were not found to be influenced to a great extent by the position of the substituent present in the 4-phenyl ring, the second dihydropyridine ring. The HOMO, LUMO, chemical hardness, global softness, chemical electrophilicity and molecular electrostatic potential values were also appropriately calculated. The electronic parameters allowed to establish the reactivity of the four bis-1,4-dihydropyridine molecules. Moreover, the interactions between these compounds with two models of the voltage-gated calcium channel receptor were evaluated in connection to the reported vasodilator activity of these compounds.






Artículos relacionados

Structural differences in eight- and ten-membered heterocyclic tin compounds displaying transannular...

Synthesis and crystal structure of the N-8-(diphenyl-hydroxy-2-aminomethylpyridine)borane

Complexation of the uranyl ion (UO2)2+ with a tetraphenylimidodiphosphinate ligand: the first trinuc...

Synthesis, characterization and crystal structures of dipyridyl-N-methylimine and cloro-bis (N,N?-2,...

Structural Studies by NMR and X-Ray Crystallography of N-(p-Toluenesulfonyl)-Amino Acids

Synthesis and Relative Stability of a Series of Compounds of Type [Fe(II)(bztpen)X]+, Where bztpen =...

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.

Hypervalence in germanium compounds containing the tetracylic moiety {S(C6H3S)2O}Ge via OGe transann...

Study of the D?Sb (D = O, S) Transannular Interaction in Sb-Monohalogenated Dibenzostibocines ? An E...