MODELING OF BAKER TRIAZINE DERIVATIVES AS DHFR INHIBITORS USING QUANTUM CHEMICAL DESCRIPTORSAbstract
DHFR being involved in many important cell processes, its inhibition has long been an attractive goal for the development of chemotherapeutic agents. In present work, efforts have been made to model the DHFR inhibitory activity of a series of 4,6-diamino-2,2-dimethyl-1,2-dihydro-1,3,5-triazine derivatives to identify the structural requirements for the binding affinity between the receptor and Triazine derivatives. Quantum chemical properties like electron density on specific atoms, net charge on specific atom, binding energy, HOMO, LUMO etc. were used for various structural activity relationship investigations for a series of derivatives of Baker’s triazine for proposals of new compounds which might be useful for the development of effective drugs. The parameters were calculated by optimizing the molecule using MM+ force field. To develop the model with significant statistics and predicting ability, quantum chemical computations were made by using step-wise regression analysis and validated by various cross-validation parameters. The results were discussed on the basis of maximum R2 value which indicates that penta-parametric model is the most significant model for the activity
R. Chouksey*, S. Malik , A. Thakur and N. Upadhyay
Assistant Professor Chameli Devi Group of Institutions Near Toll Naka, Khandwa Road Indore (M.P.) 452020, India.
22 September, 2014
12 November, 2014
11 January, 2015
01 May, 2015