Mononuclear and binuclear dioxidomolybdenum(VI) chelates derived from a tridentate ONO donor aroylhydrazone: Spectral, structural, DFT and in silico biological investigations

Four dioxidomolybdenum(VI) complexes, [MoO2(L)]2 & sdot;H2O (1), [MoO2(L)(py)] (2), [MoO2(L)(3-pic)]& sdot;H2O (3) and [MoO2(L)(4-pic)] (4) of a dibasic tridentate ONO donor aroylhydrazone, H2L (where H2L = 3-methoxy-2hydroxybenzaldehyde-2-furoic acid hydrazone) have been synthesized and well characterized. The stoichiometric reaction of aroylhydrazone with MoO2(acac)2 in methanolic medium yielded phenoxobridged binuclear complex 1 whereas monomeric complexes, 2, 3 and 4 were formed as a result of incorporating different monodentate heterocyclic bases. The tridentate aroylhydrazone coordinates to the MoO22+ core through phenolate oxygen, azomethine nitrogen and iminolate oxygen atoms. Single crystal XRD studies established the coordination geometry of mononuclear dioxidomolybdenum(VI) complexes as distorted octahedron. The crystal structures and various solid state interactions were also investigated here. DFT investigations were conducted to explore the reactivity parameters of the studied aroylhydrazone and complexes. Furthermore, molecular docking analyses unveiled the superior putative binding energy of the investigated compounds in contrast to cisplatin. These findings were particularly pronounced in relation to the selected target proteins, which are indicative of their potential efficacy against lung and breast cancer cell lines.