One-pot synthesis, structural investigation, antitumor activity and molecular docking approach of two decavanadate compounds.

Two bases-decavanadates coordination compounds [(C 6 H 13 N 4) 2 ][Mg(H 2 O) 6 ] 2 [O 28 V 10 ].6H 2 O (1) and [(C 7 H 11 N 2) 4 ][Mg(H 2 O) 6 ][O 28 V 10 ].4H 2 O (2) have been synthesized and well characterized using vibrational spectroscopy (infrared), UV–Visible analysis and single crystal X-ray diffraction technique. The formula unit, for both compounds, is composed by the decavanadate [V 10 O 28 ]6−, hydrated magnesium ion, a counter anion and free water molecules. The transition metal adopts octahedral geometries in both compound (1) and (2). The existence of a multitude of hydrogen bonding interactions for both compounds provides a stable three-dimensional supramolecular structure. Optical absorption reveals a band gap energy indicating the semi-conductive nature of the compound. In this study, the cytotoxic and the anti-proliferative activities of compounds (1) and (2) on human cancer cells (U87 and MDA-MB-231) were investigated. Both compounds demonstrated dose-dependent anti-proliferative activity on U87 and MDA-MB-231 with respective IC 50 values of 0.82 and 0.31 μM and 1.4 and 1.75 μM. These data provide evidence on the potential anticancer activity of [(C 6 H 13 N 4) 2 ][Mg(H 2 O) 6 ] 2 [O 28 V 10 ].6H 2 O and [(C 7 H 11 N 2) 4 ][Mg(H 2 O) 2 ][O 28 V 10 ].4H 2 O. Molecular docking of the compounds was also examined. Molecular docking studies were performed for both compounds against four target receptors and revealed better binding affinity with these targets in comparison to Cisplatin. Moreover, molecular docking investigations suggest that these compounds may function as potential inhibitors of proteins in brain and breast cells, exhibiting greater efficiency compared to Cisplatin. Novel decavanadate compounds were synthesized and characterized using single crystal X-ray diffraction. These compounds displayed potent cytotoxicity against human cancer cells. A molecular docking study revealed their binding affinity to key receptors in brain and breast cancer, offering promising avenues for advancing cancer treatment strategies through innovative chemical synthesis. [Display omitted] • Novel decavanadate compounds were synthesized and characterized. • The crystal structures were elucidated by single crystal X-ray diffraction method. • Evaluated cytotoxic, anti-proliferative effects for the synthesized compounds was studied. • The molecular docking studies were performed on the decavanadate compounds. [ABSTRACT FROM AUTHOR]