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含生物活性O^N^O席夫碱的均配型钛（IV）配合物：密度泛函理论、与牛血清白蛋白/小牛胸腺DNA的相互作用、分子对接以及对HeLa和A549细胞系的抗肿瘤活性

Bioactive O^N^O^ Schiff base appended homoleptic titanium(iv) complexes: DFT, BSA/CT-DNA interactions, molecular docking and antitumor activity against HeLa and A549 cell lines.

作者信息

Thanigachalam Sathish, Pathak Madhvesh

机构信息

Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology Vellore 632014 Tamilnadu India

出版信息

RSC Adv. 2024 Apr 22;14(19):13062-13082. doi: 10.1039/d3ra08574k.

DOI:10.1039/d3ra08574k
PMID:38655487
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11034360/
Abstract

Five new homoleptic derivatives of titanium(iv) have been developed and characterized by physicochemical techniques. Metal complexes, TiHL [(CHNO)Ti], TiHL [(CHFNO)Ti], TiHL [(CHClNO)Ti], TiHL [(CHBrNO)Ti] and TiHL [(CHNO)Ti], were obtained by treating Ti(OPr) with appropriate ONO ligands (HL-HL) in anhydrous THF as solvent. The electronic structures and properties of titanium(iv) complexes (TiHL-TiHL) and ligands (HL-HL) were examined by DFT studies. The stability of all synthesized derivatives was assessed by a UV-visible technique using 10% DMSO, GSH medium and -octanol/water systems. The binding interactions of BSA and CT-DNA with respective titanium(iv) complexes were successfully evaluated by employing UV-visible absorption, fluorescence, circular dichroism (CD) techniques and docking studies. The cytotoxicity of TiHL, TiHL and TiHL complexes was assessed against HeLa (human epithelioid cervical cancer cells) and A549 (lung carcinoma) cell lines. The IC values of TiHL, TiHL and TiHL were observed to be 28.8, 14.7 and 31.2 μg mL for the HeLa cell line and 38.2, 32.9 and 67.78 μg mL for A549 cells, respectively. Complex TiHL exhibited remarkably induced cell cycle arrest in the G phase and 77.99% ROS production selectivity in the HeLa cell line.

摘要

已开发出五种新的钛（IV）全配体衍生物，并通过物理化学技术对其进行了表征。通过在无水四氢呋喃作为溶剂中用适当的ONO配体（HL - HL）处理Ti（OPr），获得了金属配合物TiHL [(CHNO)Ti]、TiHL [(CHFNO)Ti]、TiHL [(CHClNO)Ti]、TiHL [(CHBrNO)Ti]和TiHL [(CHNO)Ti]。通过密度泛函理论（DFT）研究考察了钛（IV）配合物（TiHL - TiHL）和配体（HL - HL）的电子结构和性质。使用10%二甲基亚砜、谷胱甘肽介质和正辛醇/水体系，通过紫外可见技术评估了所有合成衍生物的稳定性。采用紫外可见吸收、荧光、圆二色性（CD）技术和对接研究，成功评估了牛血清白蛋白（BSA）和小牛胸腺DNA（CT - DNA）与相应钛（IV）配合物的结合相互作用。评估了TiHL、TiHL和TiHL配合物对HeLa（人上皮样宫颈癌细胞）和A549（肺癌）细胞系的细胞毒性。观察到TiHL、TiHL和TiHL对HeLa细胞系的半数抑制浓度（IC）值分别为28.8、14.7和31.2 μg/mL，对A549细胞的IC值分别为38.2、32.9和67.78 μg/mL。配合物TiHL在HeLa细胞系中显著诱导G期细胞周期停滞，并具有77.99%的活性氧（ROS）产生选择性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/f66d8a45b113/d3ra08574k-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/010eb3ed0165/d3ra08574k-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/75c03dcb2376/d3ra08574k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/c1dc18327331/d3ra08574k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/df1b87ee6f67/d3ra08574k-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/d6854e21c28c/d3ra08574k-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/126f12cf4bca/d3ra08574k-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/f66d8a45b113/d3ra08574k-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/010eb3ed0165/d3ra08574k-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/75c03dcb2376/d3ra08574k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/c1dc18327331/d3ra08574k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/df1b87ee6f67/d3ra08574k-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/d6854e21c28c/d3ra08574k-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/126f12cf4bca/d3ra08574k-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/872a/11034360/f66d8a45b113/d3ra08574k-f9.jpg

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