Molecular recognition of synthesized halogenated chalcone by calf thymus DNA through multispectroscopic studies and analysis the anti-cancer, anti-bacterial activity of the compounds

The present study aims to elucidate the anti-cancer, antimicrobial activity of synthesized halogenated chalcones (1f, 1h, 1i) and their molecular interaction with calf thymus DNA. All the three compounds were characterized using different spectroscopic tools like FTIR, NMR. DFT and TDDFT computation were performed to support the structural and electronic parameter of the compounds. UV-vis absorbance, steady-state fluorescence, time-resolved fluorescence, circular dichroism, helix melting, molecular docking study reveals that the compounds (1f, 1h, 1i) actively interact with ctDNA via groove binding mode. The binding constants (K-b) were calculated to be 1.29 x 10(4), 0.54 x 10(4) and 0.45 x 10(4) M-1 respectively for compounds 1f, 1h, 1i. The compounds were cytotoxic to almost every cell line (PC3, HeLa, A549, HCT116) tested, having minimal toxicity in normal NKE cell line, among which PC3 cells were more sensitive with an IC50 value of 10 mu M. The values were determined using dose response curve and found between 10 and 49 mu M for cancer cells and 70 mu M for normal cell. Compounds also cause apoptosis in PC3 cells, which was confirmed by Annexin V-FITC/PI assay. Results showed that 1f, 1h, 1i target DNA, to persuade DNA damage mediated cancer cell death. The inhibition zone was formed in the screening test indicating the anti-bacterial activity of 1f, 1h & 1i against model pathogenic bacteria. So the present communication provides quantitative insight of halo-chalcone based anti-cancerous and antimicrobial molecule involving relevant target nucleic acid, which holds future promise in the development of new therapeutic agents. (C) 2021 Published by Elsevier B.V.

Automated summary

The synthesized halogenated chalcones (1f, 1h, 1i) demonstrate anti-cancer and antimicrobial activities, with the ability to interact with calf thymus DNA. These compounds actively bind to DNA through groove binding mode, inducing cancer cell death and showing antibacterial properties against model pathogenic bacteria.