Abstract
QSPR study of amino acids with the help of quantum chemical and energy descriptors
Author(s): M.Ansari, Roli Tiwari, S.A.Khan, P.P.SinghQuantumchemical descriptors such asmolecular weight,molar refractivity, å HOMO&å LUMO and energy descriptors such as heat of formation, total energy and dielectric energy based QSPR study of 15 amino acids is presented in this paper. Various descriptors have been calculated with the help of CAChe software using PM3 Hamiltonian. The dissociation constants of amino acids have been taken from literature. Multi Linear Regression Analysis has been made with the help of above descriptors in 90 combinations. Regression equations have been found to provide successful models as evident from the regression coefficient r^2 and the cross validation coefficient rCV^2 and also fromthe predicted value which is very close to the experimental value. Molecular weight in combination with molar refractivity has been noticed as the best quantum chemical descriptor. Similarly heat of formation in combination with total energy has been found to be the best energy descriptor. The dissociation constant of amino acids can be predicted reliably with the help of such regression models.
