DFT, Molecular Docking Studies and Biological Evaluation of Novel Metal Complex Formazan

In our previous paper (Dyes Pigm. 148(C) (2018) 31-43), we have reported the synthesis characterization and antibacterial activity of Cr (III), Co (III), Fe (II), Cu (II), Ni (III) complexes of 4-(2-(((2-hydroxy-5-nitrophenyl) diazenyl)(phenyl) methylene) hydrazinyl) benzene sulfonic acid based formazan dyes and their applications on leather. Herein, we further have extended our work to evaluate above synthesized formazan compounds for antioxidant, antimicrobial and anticancer activities. Antimicrobial activity against bacterial strains (S. epidermidis, B. cereus, K. pneumoniae and P. aeruginosa) and against fungal strains (T. mentagrophytes, C. albicans, A. niger, S. cerevisiae and C. glabrata) was carried out by agar well diffusion method while antioxidant activity was performed following DPPH percentage inhibition assays. Anticancer activity was executed in vitro model of human breast carcinoma (MCF-7) cell line. Further, molecular docking studies of synthesized formazan compounds with the breast carcinoma cells (MCF-7) was carried out on the human estrogen receptor protein. From the results, it has been anticipated that superior antibacterial and antimycotic activities was exhibited by formazan compound (S4) by presenting maximum ZOIs and MICs values. While substantial and enhanced antioxidant in terms of percentage inhibition of DPPH and cytotoxic effect on human breast carcinoma cells was demonstrated by formazan compound (S1) which was further validated by the results of molecular docking studies of (S1) with the human estrogen receptor protein. Consequently, our contemporary investigation displays that formazans compounds could be the potential drug candidate that constrains the growth of microbial strains, possess ability to cause cytotoxic effect on carcinoma cells and act as effective scavenger for free radical species.