The crystal structure of [μ-hydroxido-bis[(5,5′-dimethyl-2,2′-bipyridine-κ2
 N,N′)-tricarbonylrhenium(I)] bromide hemihydrate, C30H26N4O9Re2Br

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%

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

et al. 2023

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Polypyridyl coordinated rhenium(I) tricarbonyl complexes as model devices for cancer diagnosis and treatment

Moherane

Alexander²,

Schutte‐Smith³

et al. 2022

Polyhedron

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The crystal structure of (bromido, chlorido)-tricarbonyl-(5,5′-dimethyl-2,2′-bipyridine)-rhenium(I), C₁₅H₁₂Br_0.2Cl_0.8N₂O₃Re₁

Moherane,

Makhatshwa,

Malan

et al. 2023

Zeitschrift Für Kristallographie - New Crystal Structures

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The crystal structure of [μ-hydroxido-bis[(5,5′-dimethyl-2,2′-bipyridine-κ² N,N′)-tricarbonylrhenium(I)] bromide hemihydrate, C₃₀H₂₆N₄O₉Re₂Br

Abstract: C30H26N4O9Re2Br, triclinic, P 1 ‾ $P\bar{1}$ (no. 2), a = 9.407(6) Å, b = 11.769(8) Å, c = 15.055(11) Å, α = 82.70(2)°, β = 76.68(3)°, γ =… Show more

Cited by 3 publications

References 13 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

Polypyridyl coordinated rhenium(I) tricarbonyl complexes as model devices for cancer diagnosis and treatment

The crystal structure of (bromido, chlorido)-tricarbonyl-(5,5′-dimethyl-2,2′-bipyridine)-rhenium(I), C₁₅H₁₂Br_0.2Cl_0.8N₂O₃Re₁

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The crystal structure of [μ-hydroxido-bis[(5,5′-dimethyl-2,2′-bipyridine-κ2 N,N′)-tricarbonylrhenium(I)] bromide hemihydrate, C30H26N4O9Re2Br

Abstract: C30H26N4O9Re2Br, triclinic, P 1 ‾ $P\bar{1}$ (no. 2), a = 9.407(6) Å, b = 11.769(8) Å, c = 15.055(11) Å, α = 82.70(2)°, β = 76.68(3)°, γ =… Show more

Cited by 3 publications

References 13 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

Polypyridyl coordinated rhenium(I) tricarbonyl complexes as model devices for cancer diagnosis and treatment

The crystal structure of (bromido, chlorido)-tricarbonyl-(5,5′-dimethyl-2,2′-bipyridine)-rhenium(I), C15H12Br0.2Cl0.8N2O3Re1

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The crystal structure of [μ-hydroxido-bis[(5,5′-dimethyl-2,2′-bipyridine-κ² N,N′)-tricarbonylrhenium(I)] bromide hemihydrate, C₃₀H₂₆N₄O₉Re₂Br

The crystal structure of (bromido, chlorido)-tricarbonyl-(5,5′-dimethyl-2,2′-bipyridine)-rhenium(I), C₁₅H₁₂Br_0.2Cl_0.8N₂O₃Re₁