Heat of Formation (Hf): A Predictive Tool For Anti Hiv-5-Phenyl- 1-H-Imidazole Derivative
Iosr Journals, A.K.R.Khan, Richa Mishra, Krishna Kant Srivastava · Figshare · 2015
Quantitative structure activity relationship (QSAR) model of a series of 40 antiHIV-5-phenyl-1-H- imidazole derivative were developed with the help of Quantum chemical descriptors. Molecular modeling and geometry optimization was carried out with CAChe prosoftware .Calculation of descriptors and multilinear regression analysis was done using Project Leader software. Various QSAR model of different combination for each set were developed and five model has been selected on the basis of correlation coefficient .Among them the best model is judged on the basis of values of statistical parameters such as Standard error (SE), Standard error of estimation (SEE), t-value, p- value and Degree of freedom (DOF) that were calculated by Statistica and secondly a direct relationship between heat of formation and observed activity is reported. Heat of formation (Hf) can alone be helpful for searching of antiHIV-5-phenyl-1-H-imidazole derivative of reliable activities before their synthesis. Keyword: QSAR, AntiHIV activity, Heat of formation, Degree of freedom.