3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 461-464)
АУТОР(И) / AUTHOR(S): Stefan G. Perendija, Aleksandra A. Rakić, Dušan S. Dimić, Thomas Eichhorn, Jasmina M. Dimitrić Marković, Goran N. Kaluđerović
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DOI: 10.46793/ICCBIKG25.461P
САЖЕТАК / ABSTRACT:
Ruthenium(II) complexes are recognized for their potential to overcome multidrug resistance (MDR) tumors by offering alternative mechanisms of action, including evasion of P- glycoprotein-mediated efflux and enhanced selectivity toward tumor cells. In this study, a novel Ru(II) complex, [RuCl₂(η⁶-p-cymene)(bph-κN)], was synthesized, structurally characterized by NMR spectroscopy, and its composition confirmed by elemental analysis. The geometry was validated by density functional theory (DFT) calculations, while intermolecular stabilization was interpreted using the quantum theory of atoms in molecules (QTAIM) analysis. Binding to human serum albumin (HSA) and calf thymus DNA (ctDNA) was investigated through fluorescence quenching, and molecular docking provided further insights into binding modes and intermolecular interactions. The results revealed spontaneous, moderate-affinity interactions predominantly governed by hydrophobic forces. The thermodynamic analysis indicated a dynamic quenching mechanism for both biomolecules. Overall, these findings highlight the structural stability of the Ru(II) complex and its potential as a model system for studying metal- based interactions with biologically relevant targets.
КЉУЧНЕ РЕЧИ / KEYWORDS:
ruthenium(II) complex, fluorescence quenching, NMR, molecular docking, multidrug resistance tumors
ПРОЈЕКАТ / ACKNOWLEDGEMENT:
The authors acknowledge the financial support of the Ministry of Science, Technological Development and Innovation of the Republic of Serbia (Nos. 451-03-137/2025-03/200146 and 451-03-136/2025-03/200146) and the DAAD HAW EURABridge project (57704403).
ЛИТЕРАТУРА / REFERENCES:
- U. Dasmahapatra, B. Maiti, M.M. Alam, K. Chanda, Anti-Cancer Property and DNA Binding Interaction of First Row Transition Metal Complexes: A Decade Update, European Journal of Medicinal Chemistry, 275 (2024) 116603.
- S. Perendija, D. Dimić, T. Eichhorn, A. Rakić, L. Saso, Đ. Nakarada, D. Đikić, T. Dragojević, J. Dimitrić Marković, G.N. Kaluđerović, Synthesis, Characterization, HSA/DNA Binding, and Cytotoxic Activity of [RuCl2(η6-p-cymene)(bph-κN)] Complex, Molecules, 30(15) (2025) 3088.
- G. M. Morris, R. Huey, W. Lindstrom, M.F. Sanner, R.K. Belew, D.S. Goodsell, A.J. Olson, AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility, Journal of Computational Chemistry, 30 (2009) 2785–2791.