Phenylalkylamines as calcium channel blockers

Journal of Chemical Sciences

Anamika Awasthi1¹  Arpita Yadav1¹ 

[1] Department of Chemistry, University Institute of Engineering and Technology, CSJM University, Kanpur 208 024$$

关键词: Phenylalkylamines;    Hartree Fock;    ion holding capacity;    substituent effect;    intermolecular interaction.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

In this study we present ab initio Hartree Fock molecular orbital calculations with complete geometry optimizations on some phenylalkylamines (PAAs) that are clinically used as antiarrhythmic drugs. Pharmacophoric features of PAAs have been derived. An explanation of potency regulation in PAAs has been suggested based on ion capturing vs. ion holding by the drug. Ion capturing by the drug is always electrostatically highly favourable but has to be analysed in terms of conformational changes required and physiological accessibility of the situation. Our results also seem to offer an explanation for inhibitory effect of Ca2+ ion concentration on binding affinity of PAAs.

【 授权许可】

Unknown