Exploring the in vitro anticancer activities of Re(I) picolinic acid and its fluorinated complex derivatives on lung cancer cells: a structural study

Matlou, Mabu L.; Nkadimeng, Sanah Malomile; McGaw, Lyndy Joy; Tembu, Vuyelwa Jacqueline; Manicum, Amanda-Lee E.

doi:10.1007/s00775-022-01971-2

Cited by 5 publications

(3 citation statements)

References 64 publications

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“…All complexes studied in this work were previously synthesized, characterized, and reported by Matlou et al − …”

Section: Methodsmentioning

confidence: 99%

“…The correlation between energy gap, second-order perturbation energy, and intermolecular charge transfer is considered and reported in detail. The studied complexes were synthesized, characterized, and reported by Matlou et al 36 They are designated as R1 – R8 . For comparison, the Dox ligand was utilized as the standard for the molecular docking experiments.…”

Section: Introductionmentioning

confidence: 99%

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Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

et al. 2023

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Rhenium complexes have been observed experimentally to exhibit good inhibitory activity against malignant cells. Hence, our motivation is to explore this activity from a theoretical perspective. In the present study, density functional theory (DFT) and in silico molecular docking approaches were utilized to unravel the unique properties of metal-based rhenium tricarbonyl complexes as effective anticancer drugs. All DFT calculations and geometric optimizations were conducted using the well-established hybrid functional B3LYP-GD(BJ)/Gen/6-311++G(d,p)/ LanL2DZ computational method. The FT-IR spectroscopic characterization of the complexes:R7), and fac-[Re(Tfpc)(CO) 3 (Im)] (R8) was explored. To gain insights into the electronic structural properties, bioactivity, and stability of these complexes, the highest occupied molecular orbital−lowest unoccupied molecular orbital analysis, binding energy, and topological analysis based on quantum theory of atoms-in-molecules were considered. The anticancer activities of the complexes were measured via in silico molecular docking against human BCL-2 protein (IG5M) and proapoptotic (agonist) BAX 1 protein (450O). The results showed that the studied complexes exhibited good binding affinity (−3.25 to −10.16 kcal/mol) and could cause significant disruption of the normal physiological functions of the studied proteins. The results of DFT calculations also showed that the studied complexes exhibited good stability and are suitable candidates for the development of anticancer agents.

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“…All complexes studied in this work were previously synthesized, characterized, and reported by Matlou et al − …”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

et al. 2023

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“…Significant antitumoral effects have been reported by several metal complexes (Cu II , Ru II , Re I , Os II , Ir III , Pt IV , and lanthanides) based on picolinic acid derivatives. [35][36][37][38][39][40][41][42][43][44][45] Furthermore, we have previously shown that the nitro group could improve the anticancer properties of an organic ligand. 46 For all of these reasons, the cytotoxic activity of complexes 1-6 and free 5-npic ligand against three cancer cell lines (B16-F10-murine melanoma cells, HT29-colon-cancer cells, and HepG2-hepatoma cells) was determined using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay.…”

Section: Cytotoxicity In Cancer Cell Linesmentioning

confidence: 99%

Modulating anti-inflammatory and anticancer properties by designing a family of metal-complexes based on 5-nitropicolinic acid

García-García,

Medina-O'donnell,

Rojas

et al. 2024

Dalton Trans.

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Mitochondria-targeted cyclometalated iridium (III) complexes: Dual induction of A549 cells apoptosis and autophagy

Chen,

Tang,

Chen

et al. 2023

Journal of Inorganic Biochemistry

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Exploring the in vitro anticancer activities of Re(I) picolinic acid and its fluorinated complex derivatives on lung cancer cells: a structural study

Cited by 5 publications

References 64 publications

Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

Modulating anti-inflammatory and anticancer properties by designing a family of metal-complexes based on 5-nitropicolinic acid

Mitochondria-targeted cyclometalated iridium (III) complexes: Dual induction of A549 cells apoptosis and autophagy

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