Correlation of the Experimental and Theoretical Study of some Novel 2-Phenazinamine Derivatives in terms of DFT-Based Descriptors

Abstract

Recently, Gao et al. reported the synthesis of novel 2-phenazinamine derivatives as one of the promising anticancer drugs isolated from a marine Actinomycete BM-17. They evaluated the anti-cancerous activity of novel 2-phenazinamine derivatives towards various cancerous cell lines, as well as 293T (epithelial cells from human embryo kidney) non-cancer cells. They also revealed some qualitative features of the phenazinamine derivatives in terms of their inhibitory activity against MCF7 cancer cells as compared to cisplatin. In this report, we have made QSAR/QSPR correlation for anticancer activity of 19 newly synthesized novel 2-phenazinamine derivatives in terms of their global and local Density Functional-Based Descriptors. The global descriptors invoked in the present study are hardness, softness, electrophilicity index and the molecular electronegativity. The variation of experimental activity with structure of the drug molecules is nicely correlated in terms of computed global descriptors and the preferred site of attack by the cancer cells on the drug molecules is also identified by Fukui function, local softness and local philicity indexes. Finally, we have predicted QSAR models invoking multi-linear regression analysis method in terms of experimental activity and computed global quantum mechanical descriptors.