期刊
JOURNAL OF COORDINATION CHEMISTRY
卷 74, 期 14, 页码 2407-2426出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00958972.2021.1964019
关键词
Organotin(IV); cytotoxicity; antimicrobial potential; molecular docking; DNA interaction; DFT
资金
- Bahauddin Zakariya University, Multan
One diorganotin(IV) and two triorganotin(IV) carboxylates were synthesized and characterized, showing antimicrobial potential and favorable binding to DNA. Computational analysis further revealed structural and reactivity patterns of the compounds.
One diorganotin(IV) [n-Bu2SnL2] (1) and two triorganotin(IV) carboxylates [n-Bu3SnL] (2) and [Ph3SnL] (3) [L = 3-(3-nitrophenyl) 2-methylpropenoic acid] were synthesized and characterized by elemental analysis, FT-IR and NMR (H-1, C-13) spectroscopies. The geometry of complexes and binding mode of ligand were worked out through FT-IR and NMR spectroscopies. The ligand coordinate with Sn via carboxylato oxygen in monodentate fashion leading to four coordinated geometries around Sn center. The effectiveness of complexes towards their antimicrobial and cytotoxic potential was evaluated and a significant extent of antimicrobial potential was observed with a few exceptions. Molecular docking studies were performed for these complexes to check their interaction with DNA. Results from this study revealed that these compounds can bind favorably with cisplatin binding site and targeting the major groove of DNA. The complex-DNA interaction study was also performed through UV-Vis spectroscopic technique and viscosity measurement, and the observed experimental results were well matched with theoretical results. Computational vibrational analysis, frontier molecular orbital (FMO), natural bond orbitals (NBOs), linear and non-linear optical (NLO) properties of ligand and complexes 1-3 were calculated by density functional theory (DFT) and time-dependent DFT (TDDFT) using CAM-B3LYP/6-31G (d,p) level of theory to evaluate spectroscopic, structural parameters and reactivity patterns.
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