Abstract

Ammar A. Ibrahim^1*, Ali Y. Abd-Alrazzak¹, Eid A. AbdalRazaq², Entesar A. Sulliman³, Tamara Shamil¹

DOI : http://dx.doi.org/10.13005/ojc/360115

The theoretical calculations were evaluated for thirty four drugs compounds. Many parameters have been calculated theoretically and enter as a model to predicting the best values of practical (Log P). All these compounds were evaluated by semi- empirical (AM1) and Hartree Fock in basis set (HF/STO-3G) using Gaussian 03w. The thermodynamic descriptors like HOMO, LUMO, total energy, Gibbs Free Energy…etc were computed and played an important role for predictions the practical lipophilicity values. A linearity was shown when correlated with experimental data. Multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated for the predictions.

Drug Compounds; HOMO; Lipophilicity, LUMO

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