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Design and synthesis of novel pyrazolone based coordination compounds: DNA synergy, biological screening, apoptosis, molecular docking and in-silico ADMET profile

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Abstract In this research, eight biologically significant novel mixed ligand complexes were prepared from 9-Anthraldehyde, 4-Aminoantipyrine, 1,10-Phenanthroline and metal chlorides. The synthesized compounds were characterized by different physicochemical and multispectral… Click to show full abstract

Abstract In this research, eight biologically significant novel mixed ligand complexes were prepared from 9-Anthraldehyde, 4-Aminoantipyrine, 1,10-Phenanthroline and metal chlorides. The synthesized compounds were characterized by different physicochemical and multispectral investigation and revealed that the compounds possess octahedral geometry with monomeric nature. The biological potential of compounds was analyzed by biological evaluation studies. DNA synergy techniques revealed that the prepared compounds are bound to the DNA through an intercalated pathway. Moreover, the DNA nuclease activity demonstrates that the synthesized compounds cleaved the pBR 322 DNA with H 2 O 2 . The antimicrobial screening of the compounds have performed against certain pathogens and reports explained that the complexes were excellent antipathogenic screeners. The anti-proliferative and free radical scavenging studies of synthesized compounds implied that compounds have an admirable anticancer skill as well as intense scavenger ability due to the presence of heterocyclic secondary ligand. The apoptosis analysis signified that synthesized complexes have outstanding aptitude on breast tumour cell lines and initiated the morphological changes leads to cell death. The ADMET prediction revealed that prepared compounds have greater drug-likeness proficiency. Molecular docking simulations have been analyzed to identify the binding affinity and the mode of interaction of the synthesized compounds with nucleic acid (1BNA) and Fibroblast Growth Factor Receptor (FGFR).

Keywords: synthesized compounds; molecular docking; dna synergy; screening; apoptosis; admet

Journal Title: Journal of Molecular Structure
Year Published: 2019

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