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

被引：2

作者：

Ivan Vazquez Cisneros, G. ^{[1
]}

Vasquez-Perez, Jose M. ^{[2
]}

Cruz-Borbolla, Julian ^{[3
]}

Gomez-Castro, Carlos Z. ^{[2
]}

Ines Nicolas-Vazquez, M. ^{[1
]}

Miranda Ruvalcaba, Rene ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Fac Estudios Super Cuautitlan Campo 1, Mexico City 54740, Estado Mexico, Mexico

[2] Univ Autonoma Estado Hidalgo, Km 4-5 Carretera Pachuca Tulancingo, Mineral De La Reforma 42184, Hidalgo, Mexico

[3] Univ Autdnoma Estado Hidalgo, Area Acad Quim, Unidad Univ, Km 4-5 Carretera Pachuca Tulancingo, Pachuca Mineral De La Re 42184, Hidalgo, Mexico

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2018年 / 1123卷

关键词：

bis-Dihydropyridine; DFT; B3LYP; Structural; Interaction; CALCIUM; CHANNEL; ELECTROPHILICITY; REGIOSELECTIVITY; PHARMACOLOGY; ANTAGONISTS;

D O I：

10.1016/j.comptc.2017.11.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 B3LY13/6-311++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. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：102 / 110

页数：9

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