Spectroscopic, photophysical and theoretical insight into the chelation properties of fisetin with copper (II) in aqueous buffered solutions for calf thymus DNA binding

A new tin(IV) corrole, 5,10,15-tris(4-methoxycarbonylphenyl) corrole tin(IV) (1-Sn) was synthesized and characterized. The DNA binding, photocleavage and anti-cancer activity were studied and compared with its free-base. The interaction of 1-Sn and its free-base 1 with calf thymus DNA had been investigated by spectroscopic methods, viscosity measurements and molecular docking analysis. The results revealed that 1-Sn and 1 could interact with calf thymus DNA via an outside groove binding mode. Furthermore, although 1 displayed no photonuclease activity, 1-Sn exhibited good photonuclease activity as indicated by agarose gel electrophoresis, and superoxide anion might be the active intermediate for the DNA scission. Finally, 1 was nontoxic but 1-Sn displayed cytotoxicity towards A549 tumor cell lines.

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Fluorescence and Molecular Simulation Studies on the Interaction between Imidazolium-Based Ionic Liquids and Calf Thymus DNA

Processes ◽

10.3390/pr8010013 ◽

2019 ◽

Vol 8 (1) ◽

pp. 13

Author(s):

Khairulazhar Jumbri ◽

Mohd Azlan Kassim ◽

Normawati M. Yunus ◽

Mohd Basyaruddin Abdul Rahman ◽

Haslina Ahmad ◽

...

Keyword(s):

Ionic Liquids ◽

Double Helix ◽

Structural Features ◽

Docking Studies ◽

Calf Thymus Dna ◽

Valuable Insight ◽

Screening Model ◽

Calf Thymus ◽

A Minor ◽

Insight Into

This work presents a molecular level investigation on the nature and mode of binding between imidazolium-based ionic liquids (ILs) ([Cnbim]Br where n = 2, 4, 6) with calf thymus DNA. This investigation offers valuable insight into the mechanisms of interactions that can affect the structural features of DNA and possibly cause the alteration or inhibition of DNA function. To expedite analysis, the study resorted to using molecular docking and COnductor like Screening MOdel for Real Solvents (COSMO-RS) in conjunction with fluorescence spectroscopic data for confirmation and validation of computational results. Both the fluorescence and docking studies consistently revealed a weak interaction between the two molecules, which corresponded to the binding energy of a stable docking conformation in the range of −5.19 to −7.75 kcal mol−1. As predicted, the rod-like structure of imidazolium-based ILs prefers to bind to the double-helix DNA through a minor groove. Interestingly, the occurrence of T-shape π-π stacking was observed between the amine group in adenine that faces the aromatic ring of imidazole. In addition, data of COSMO-RS for the interaction of individual nucleic acid bases to imidazolium-based ILs affirmed that ILs showed a propensity to bind to different bases, the highest being guanine followed by cytosine, thymine, uracil, and adenine.

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Antibacterial combination therapy using Co3+, Cu2+, Zn2+ and Pd2+ complexes: Their calf thymus DNA binding studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1281171 ◽

2017 ◽

Vol 36 (2) ◽

pp. 512-531 ◽

Cited By ~ 17

Author(s):

Fatemeh Khosravi ◽

Hassan Mansouri-Torshizi

Keyword(s):

Dna Binding ◽

Combination Therapy ◽

Calf Thymus Dna ◽

Binding Studies ◽

Calf Thymus ◽

Dna Binding Studies

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Spectroscopic and In Silico DNA Binding Studies on the Interaction of Some New N-Substituted Rhodanines with Calf-thymus DNA: In Vitro Anticancer Activities

Anti-Cancer Agents in Medicinal Chemistry ◽

10.2174/1871520618666181002131125 ◽

2019 ◽

Vol 19 (3) ◽

pp. 425-433 ◽

Cited By ~ 3

Author(s):

Imran Ali ◽

Mohammad N. Lone ◽

Zeid A. Alothman ◽

Ahmad Y. Badjah ◽

Abdullah G. Alanazi

Keyword(s):

Dna Binding ◽

Anticancer Agents ◽

In Silico ◽

Calf Thymus Dna ◽

Black Dot ◽

Anticancer Activities ◽

Binding Studies ◽

Molecular Docking Study ◽

Calf Thymus ◽

Dna Binding Studies

Background: In this era of science, cancer is a black dot on the face of humankind. Consequently, the search of promising anticancer agents continues. Aims: Here we designed and synthesized new N-substituted rhodanines (RD1-7), evaluated their multispectroscopic interaction with calf thymus DNA, in silico and anticancer studies against MDA-MB-231cancer cell line. Methods: By MTT assay rhodanine RD1 was found to be the most potent with IC50 value of 72.61 μM. In addition, DNA binding studies (UV-vis and fluorescence) revealed strong binding affinity of RD1-7 with DNA (Kb in the range of 1.5-7.4 × 105 M-1). Moreover, molecular docking study, experimental DNA binding and anticancer studies are all well agreed to each other. Results: It was observed that H-bonding and hydrophobic attractions were responsible for stability of DNAcompound adducts. Besides, the reported rhodanines (RD1-7) were found as minor groove binders of DNA. Concisely, RD1-7 indicated promising pharmacological properties and hence, shows auspicious future for the development of novel anticancer agents. Conclusion: The reported rhodanines showed excellent anticancer properties. Therefore, the described rhodanines may be used as potential anticancer agents in the future.

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