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Mononuclear copper(i) complexes of triphenylphosphine and N,N′-disubstituted thioureas as potential DNA binding chemotherapeutics
Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan;Geoscience Advance Research Laboratories, Geological Survey of Pakistan, Islamabad, Pakistan.
Department of Health and Biological Sciences, Abasyn University, Peshawar 25000, Pakistan.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.ORCID iD: 0000-0002-7940-7297
Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan.
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2021 (English)In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 45, no 20, p. 8925-8935Article in journal (Refereed) Published
Abstract [en]

In this work, nine new mixed-ligand complexes with the general formula [CuBr(TPP)2Tu1–9] were synthesized. The copper(I) complexes of triphenylphosphine (TPP) and different N,N′-disubstituted thioureas (Tu) were characterized via spectroscopic techniques including Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance spectroscopy (1H, 13C, and 31P NMR), and single-crystal X-ray diffraction (SC-XRD). The complexes were synthesized via the direct reaction of bromo(tris(triphenylphosphine)copper(I)) [BrCu(PPh3)3] precursor and thiourea ligand solution under ambient conditions. Complexes 1, 2 and 3 crystallized in a triclinic system with the P  space group. Each complex is mononuclear, and the copper atom is tetrahedrally attached to two TPP groups through the phosphorous atom, one thiourea molecule through the sulfur atom and one bromine atom. The synthesized compounds were docked with a DNA macromolecule to predict their binding site and it was found that all molecules showed favorable binding to the DNA minor grooves. The DNA interaction studies of the representative complexes demonstrated their efficient DNA binding affinities. Based on the docking and DNA interaction results, complex 7 was found to be the best binder with a docking affinity of 382.2 kJ mol−1 and binding constant of 3.96 × 104 M−1. This compound tends to interact with the minor groove through the bromine atom positioning the side triphenylphosphine rings along the X-axis of the groove while keeping the 1-(2-chlorobenzyl)-3-(3-(trifluoromethyl)phenyl)thiourea ring on the outside.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2021. Vol. 45, no 20, p. 8925-8935
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-84242DOI: 10.1039/D0NJ06182DISI: 000645230000001Scopus ID: 2-s2.0-85106734748OAI: oai:DiVA.org:ltu-84242DiVA, id: diva2:1553519
Note

Validerad;2021;Nivå 2;2021-10-06 (alebob);

For correction, see: New J. Chem., 2021,45, 11399-11399, DOI: 10.1039/D1NJ90077C;

Finansiär: Higher Education Commission of Pakistan

Available from: 2021-05-10 Created: 2021-05-10 Last updated: 2022-07-01Bibliographically approved

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Khan, Inayat Ali

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