Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal–S-Methyl-Isothiosemicarbazone Ligands

Jevtovic, Violeta; Golubović, Luka; Alshammari, Badriah; Alshammari, Maha Raghyan; Rajeh, Sahar Y.; Alreshidi, Maha Awjan; Alshammari, Odeh A. O.; Rakić, Aleksandra; Dimić, Dušan

doi:10.3390/ijms25137058

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Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal–S-Methyl-Isothiosemicarbazone Ligands

by

Violeta Jevtovic

^1,*

,

Luka Golubović

²,

Badriah Alshammari

¹,

Maha Raghyan Alshammari

¹,

Sahar Y. Rajeh

¹

,

Maha Awjan Alreshidi

¹

,

Odeh A. O. Alshammari

¹

,

Aleksandra Rakić

² and

Dušan Dimić

^2,*

¹

Department of Chemistry, College of Science, University Ha’il, Ha’il 81451, Saudi Arabia

²

Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia

^*

Authors to whom correspondence should be addressed.

Int. J. Mol. Sci. 2024, 25(13), 7058; https://doi.org/10.3390/ijms25137058

Submission received: 13 May 2024 / Revised: 20 June 2024 / Accepted: 21 June 2024 / Published: 27 June 2024

(This article belongs to the Special Issue Emerging Topics in Metal Complexes: Pharmacological Activity, 2nd Edition)

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Abstract

Pyridoxal–S-methyl-isothiosemicarbazone (PLITSC) is a member of an important group of ligands characterized by different complexation modes to various transition metals. In this contribution, a new complex containing two differently protonated PLITSC ligands ([Fe(PLITSC−H)(PLITSC)]SO₄)∙2.5H₂O was obtained. The crystal structure was solved by the X-ray analysis and used further for the optimization at B3LYP/6-311++G(d,p)(H,C,N,O,S)/def2-TZVP(Fe) level of theory. Changes in the interaction strength and bond distance due to protonation were observed upon examination by the Quantum Theory of Atoms in Molecules. The protein binding affinity of [Fe(PLITSC−H)(PLITSC)]SO₄towards transport proteins (Bovine Serum Albumin (BSA) and Human Serum Albumin (HSA)) was investigated by the spectrofluorimetric titration and molecular docking. The interactions with the active pocket containing fluorescent amino acids were examined in detail, which explained the fluorescence quenching. The interactions between complex and DNA were followed by the ethidium-bromide displacement titration and molecular docking. The binding along the minor groove was the dominant process involving complex in the proximity of DNA.

Keywords: DFT; BSA; HSA; pyridoxal–isothiosemicarbazone; QTAIM; crystal structure

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MDPI and ACS Style

Jevtovic, V.; Golubović, L.; Alshammari, B.; Alshammari, M.R.; Rajeh, S.Y.; Alreshidi, M.A.; Alshammari, O.A.O.; Rakić, A.; Dimić, D. Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal–S-Methyl-Isothiosemicarbazone Ligands. Int. J. Mol. Sci. 2024, 25, 7058. https://doi.org/10.3390/ijms25137058

AMA Style

Jevtovic V, Golubović L, Alshammari B, Alshammari MR, Rajeh SY, Alreshidi MA, Alshammari OAO, Rakić A, Dimić D. Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal–S-Methyl-Isothiosemicarbazone Ligands. International Journal of Molecular Sciences. 2024; 25(13):7058. https://doi.org/10.3390/ijms25137058

Chicago/Turabian Style

Jevtovic, Violeta, Luka Golubović, Badriah Alshammari, Maha Raghyan Alshammari, Sahar Y. Rajeh, Maha Awjan Alreshidi, Odeh A. O. Alshammari, Aleksandra Rakić, and Dušan Dimić. 2024. "Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal–S-Methyl-Isothiosemicarbazone Ligands" International Journal of Molecular Sciences 25, no. 13: 7058. https://doi.org/10.3390/ijms25137058

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Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal–S-Methyl-Isothiosemicarbazone Ligands

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