Theoretical study of the interaction between benzodiazepine derivatives and water by use of AMYR calculations

• Published in: Research on chemical intermediates 2014-02, Vol.40 (2), p.627-636
• Main Authors: El Assyry, Abdeslam, Benali, Bouziane
• Format: Article
• Language: English
• Subjects: Catalysis; Chemistry; Chemistry and Materials Science; Inorganic Chemistry; Physical Chemistry
• ISSN: 0922-6168; 1568-5675
• DOI: 10.1007/s11164-012-0988-9

AMYR is computer software for calculation of molecular associations using Fraga’s pairwise atom–atom potential. The interaction energy is evaluated by use of a 1/ R expansion. A pairwise dispersion energy term is included in the potential and corrected by use of a damping function. The software performs energy minimization by use of variable metric methods. The new version enables stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. The AMYR model has been used for the first time for calculation of the interactions of benzodiazepine molecules, specifically benzodiazepine, 3-chlorobenzodiazepine, and 3-methylbenzodiazepine, with water molecules. Intermolecular interaction energies have been obtained and the stable conformation was determined in each case. Changes of conformation were considered for the C–N–C angle α when the solute molecules were surrounded by n water molecules (1 ≤  n  ≤ 6).