PMID- 36713712 OWN - NLM STAT- PubMed-not-MEDLINE LR - 20230202 IS - 2470-1343 (Electronic) IS - 2470-1343 (Linking) VI - 8 IP - 3 DP - 2023 Jan 24 TI - Syntheses, Structural Characterization, and Cytotoxicity Assessment of Novel Mn(II) and Zn(II) Complexes of Aroyl-Hydrazone Schiff Base Ligand. PG - 3026-3042 LID - 10.1021/acsomega.2c05927 [doi] AB - This work describes the syntheses, structural characterization, and biological profile of Mn(II)- and Zn(II)-based complexes 1 and 2 derived from the aroyl-hydrazone Schiff base ligand (L1). The synthesized compounds were thoroughly characterized by elemental analysis, Fourier transform infrared spectroscopy (FTIR), UV-vis, electron paramagnetic resonance (EPR), nuclear magnetic resonance (NMR), and single-crystal X-ray diffraction (s-XRD). Density functional theory (DFT) studies of complexes 1 and 2 were performed to ascertain the structural and electronic properties. Hirshfeld surface analysis was used to investigate different intermolecular interactions that define the stability of crystal lattice structures. To ascertain the therapeutic potential of complexes 1 and 2, in vitro interaction studies were carried out with ct-DNA and bovine serum albumin (BSA) using analytical and multispectroscopic techniques, and the results showed more avid binding of complex 2 than complex 1 and L1. The antioxidant potential of complexes 1 and 2 was examined against the 2,2-diphenyl picrylhydrazyl (DPPH) free radical, which revealed better antioxidant ability of the Mn(II) complex. Moreover, the antibacterial activity of synthesized complexes 1 and 2 was tested against Gram-positive and Gram-negative bacteria in which complex 2 demonstrated more effective bactericidal activity than L1 and complex 1 toward Gram-positive bacteria. Furthermore, the in vitro cytotoxicity assessment of L1 and complexes 1 and 2 was carried out against MDA-MB-231 (triple negative breast cancer) and A549 (lung) cancer cell lines. The cytotoxic results revealed that the polymeric Zn(II) complex exhibited better and selective cytotoxicity against the A549 cancer cell line as was evidenced by its low IC(50) value. CI - (c) 2023 The Authors. Published by American Chemical Society. FAU - Bashir, Masrat AU - Bashir M AD - Department of Chemistry, Aligarh Muslim University, Aligarh202002, Uttar Pradesh, India. FAU - Dar, Aijaz A AU - Dar AA AD - Department of Chemistry, University of Kashmir, Hazratbal, Srinagar190006, Jammu & Kashmir, India. FAU - Yousuf, Imtiyaz AU - Yousuf I AUID- ORCID: 0000-0002-6255-8945 AD - Department of Chemistry, Aligarh Muslim University, Aligarh202002, Uttar Pradesh, India. LA - eng PT - Journal Article DEP - 20230111 PL - United States TA - ACS Omega JT - ACS omega JID - 101691658 PMC - PMC9878661 COIS- The authors declare no competing financial interest. EDAT- 2023/01/31 06:00 MHDA- 2023/01/31 06:01 PMCR- 2023/01/11 CRDT- 2023/01/30 04:18 PHST- 2022/09/13 00:00 [received] PHST- 2022/12/30 00:00 [accepted] PHST- 2023/01/30 04:18 [entrez] PHST- 2023/01/31 06:00 [pubmed] PHST- 2023/01/31 06:01 [medline] PHST- 2023/01/11 00:00 [pmc-release] AID - 10.1021/acsomega.2c05927 [doi] PST - epublish SO - ACS Omega. 2023 Jan 11;8(3):3026-3042. doi: 10.1021/acsomega.2c05927. eCollection 2023 Jan 24.