QSAR studies Benzodiazepine derivatives as potential antimicrobial agents based on density functional theory

Benzodiazepines are a class of outstanding organic molecules with a wide array of biologicalactivities and therapeutic functions. Recently, new derivatives have been also synthesized toexhibit excellent antibacterial and antifungal properties [1]. QSAR has been developed aseffective approache in facilitating new drug discovery. By using this method, the biologicalactivity of chosen molecules can be estimated before the experimental test. Consequently,they are simple and cheap, and accelerate to design molecules with the desired biologicalactivity [2]. We attempt to establish a quantitative structure activity relationship for theactivity drug by studying a series of 20 substituted 1, 5-Benzodiazepine derivatives (figure1).We accordingly propose quantitative models and try to interpret the property and activity ofthe compounds relying on multivariate statistical analyses. Thus, we can predict the activityfor drug.