Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study

The theoretical study of α-, β-, γ-, δ-, ε- MCl2(Azpy)2 isomers with (M = Fe, Os and Ru) complexes is carried out using Density Functional Theory (DFT) at the B3LYP / LANL2DZ level. This study is focused not only on the effect of metals over geometric, electronic and reactivity parameters, but also on their anti-cancer effect. Its results that the geometric parameters undergo small modifications. These modifications evolve from iron to osmium through ruthenium complexes. Thus, the lengths of the bonds M-X (with X = Cl, N2, Npy) follow the following order Fe-X <Ru-X <Os-X. However, regarding their angular variation that undergoes deformation through the octahedron shape, it could be related to Jahn Teller effect. Also, the substitution of Ru by Os would increase the reactivity of these complexes. Among the isomers studied, the ε-Fe, δ-Ru and δ-Os complexes are likely to bind easily to the DNA. The values of the dipole moments are arranged in the following order: μ (ε-M)> μ (β-M)> μ (α-M)> μ (γ-M)> μ (δ-M) within these azopyridine complexes. Finally, we notice that the substitution of Ru by Os improves the cytotoxicity and the fluorescence of these complexes. The δ-Os isomer has the best cytotoxic and photosensitive characteristics of these azopyridine complexes and would be the ideal isomer for the diagnosis and treatment of cancers.

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Molecular electrostatic potential maps of the anti-cancer drugs daunomycin and adriamycin: an ab initio theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00472-x ◽

2003 ◽

Vol 636 (1-3) ◽

pp. 149-156 ◽

Cited By ~ 8

Author(s):

P.S. Kushwaha ◽

P.C. Mishra

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Theoretical Study ◽

Cancer Drugs ◽

Anti Cancer ◽

Molecular Electrostatic Potential Maps

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Theoretical study of the structure, spectroscopic properties and anti-cancer activity of tetrahydrochromeno[4,3-b]quinolines

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633615500522 ◽

2015 ◽

Vol 14 (07) ◽

pp. 1550052 ◽

Cited By ~ 1

Author(s):

Ahmed Taki Eddine Ardjani ◽

Sidi Mohamed Mekelleche

Keyword(s):

Ir Spectra ◽

Theoretical Study ◽

Chemical Shifts ◽

Docking Simulation ◽

Coupling Constants ◽

Potential Energy Distribution ◽

Absorption Bands ◽

Anti Cancer ◽

Uv Visible ◽

Cancer Activity

In the present work, a theoretical study of the geometrical structures and spectroscopic (IR, 1H and [Formula: see text]C NMR, UV-visible) properties, and anti-cancer activity of cis-fused tetrahydrochromeno[4,3-b]quinolines have been performed. The equilibrium geometries have been optimized at the B3LYP/6-31G(d) computational level and the present study puts in evidence the stability preference of the cis stereoisomers in comparison with the trans ones as expected experimentally. The vibrational frequencies and IR spectra were calculated at the same level of theory and compared to experimental FT-IR spectra and the spectral peaks have been assigned on the basis of potential energy distribution results. UV-visible absorption bands were calculated using the TD-DFT/B3LYP/6-31G(d) method. The [Formula: see text]C nuclear magnetic resonance chemical shifts and the coupling constants were calculated at the B3LYP level using the gauge independent atomic orbital (GIAO) method in chloroform solvent. The 1H chemical shifts were calculated using the recently proposed WP04/6-31G(d) DFT functional. The visualization of the molecular electrostatic potential (MEP) surfaces and the docking simulation show that the absence of the methyl group at 2-position of tetrahydrochromeno[4,3-b]quinoline moiety is responsible of the potential anti-cancer activity of this compound.

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The platination mechanism of RNase A by arsenoplatin: insight from the theoretical study

Inorganic Chemistry Frontiers ◽

10.1039/d0qi01165g ◽

2021 ◽

Author(s):

A. Parise ◽

N. Russo ◽

T. Marino

Keyword(s):

Theoretical Study ◽

Rnase A ◽

Pancreatic Ribonuclease ◽

Anti Cancer ◽

Cancer Agent

A detailed metalation process of the bovine pancreatic ribonuclease (RNase A) by a novel multitarget anti-cancer agent arsenoplatin-1, ([Pt(μ-NHC(CH3)O)2ClAs(OH)2]), performed at DFT level and using different models size is provided.

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