Computational design and characterization of platinum-II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties
Citation
Kaya, S., Erkan, S., & Karakaş, D. (2022). Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties. Applied Organometallic Chemistry, 36(9), e6805.Abstract
Pt(L1)2-, Pt(L2)2-, and Pt(L3)2-type four-coordinated hypothetical platinum-II
complexes were designed and characterized computationally. Where L1, L2,
and L3 are the Schiff base anions as 2-((ethylamino)methyl)-6-methoxyphenolate,
2-((ethylamino)methyl)-6-methylphenolate, and 2-((ethylamino)methyl)-
6-chlorophenolate, respectively. M062X/LANL2DZ/6-31G(d,p) level was found
to be the best computational level for the complexes by benchmarking analysis.
Pt (Ln)2-type four-coordinated complexes were optimized in the aqueous phase
at the best level. Spectroscopic properties of optimized molecular structures
(IR, 1H-NMR, 13C-NMR, and UV–Vis) were calculated, and the complexes
were characterized. It was determined that Pt (Ln)2-type complexes have a distorted
square planar geometry. Molecular electrostatic potential maps, molecular
orbital energy diagrams, and some molecular properties of the complexes
were calculated. To estimate the anticancer and antibacterial activities of the
complexes, they were docked against Michigan Cancer Foundation-7 (MCF7)
and Mycobacterium tuberculosis (H37Rv) cell lines and compared with standard
substances. According to the calculated docking parameters, the complexes
were found to have higher activity than substances with anticancer and antibacterial
standards. The presence of an electron-donating group in Schiff bases
has been predicted to increase both anticancer and antibacterial activities.
Source
Appl Organomet ChemVolume
36Issue
e6805URI
https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.6805https://hdl.handle.net/20.500.12418/13430