An acetate bridged centrosymmetric trinuclear Zn(II) cluster: structural insights, biomolecular interactions, sensing and cytotoxic activity.

A multifunctional trinuclear zinc cluster with the formula [Zn3L2(μ1,2-OAc)2(μ1,1,2-OAc)2] (C1) was synthesized from a tridentate Schiff base ligand (L1) and thoroughly characterized by various spectral (FTIR, 1H & 13CNMR, UV-vis, and sc-XRD studies) and analytical techniques. The sc-XRD studies of C1 revealed a monoclinic crystal system with a space group of P21/c, wherein three zinc (Zn3) centers are bridged via four acetate ions. The DFT and TDDFT studies were also performed to validate the chemical and electronic structures of the Zn(II) cluster. The HOMO electron density is mainly restricted on the bridging acetate ions and the ligand moiety while the LUMO electron density is distributed throughout the metal complex. We exploited the sensing activity of the Zn(II) cluster using spectral techniques which validated a selective and efficient sensing of Al3+ ions in aqueous medium. Moreover, the catecholase activity of C1 was evaluated and interestingly, our results indicated a ligand-centered radical pathway with a remarkable catalytic activity. We further carried out in vitro biomolecular interactions with ct-DNA using multispectral methods to authenticate the chemotherapeutic potential of C1. Furthermore, the cytotoxicity of C1 was evaluated against HCT116 (colon cancer), MDA-MB-231 (triple-negative breast cancer) and SH-SY5Y (neuroblastoma) cancer cells and toxicity studies were carried out against the normal VERO (kidney) cell line which revealed selective cytotoxicity of C1 against the MDA-MB-231 cancer cells with a remarkably low IC50 value.