Structure-Activity Relationship of Imidazobenzodiazepines, an AM1 Semi-Empirical Quantum Mechanics Study

Abstract

Conformations and electronic properties of a series of imidazobenzodiazepines are investigated by AM1 semi-empirical quantum mechanics method. It is shown that substitution of Cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the N5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably more adapted for hydrophobic pocket of the receptor binding site.

Keywords

• am1 semi-empirical quantum mechanics
• structure-activity
• imidazobenzodiazepin
• benzodiazepines