Mechanistic aspects of benzothiazepines: A class of antiarrhythmic drugs

The authors have presented ab initio Hartree Fock calculations coupled with intermolecular interaction calculations to study mechanistic aspects of benzothiazepine class of calcium channel blockers. A channel model has been taken containing pore region glutamates and all three classes' sensing residues. Benzothiazepine drugs have been docked in and ternary complex (that is, drug …Ca2+… channel model) stability has been studied and related to mechanistic aspects of these drugs.

Graphical abstractIn this study ab initio HF coupled with intermolecular interaction calculations have been performed to study mechanistic aspects of benzothiazepines. It is predicted that ternary complex, i.e. drug …Ca2+… channel stability may be involved in antiarrhythmic activity of these drugs.Figure optionsDownload full-size imageDownload as PowerPoint slide