scholarly journals First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis

Molecules ◽  
2019 ◽  
Vol 24 (21) ◽  
pp. 3970 ◽  
Author(s):  
Bruna T. L. Pereira ◽  
Mateus A. Gonçalves ◽  
Daiana T. Mancini ◽  
Kamil Kuca ◽  
Teodorico C. Ramalho
Keyword(s):  
Cancer Treatment ◽  
Cancer Diagnosis ◽  
Density Functional ◽  
Chemical Shifts ◽  
Chloride Ion ◽  
Platinum Complexes ◽  
Dft Method ◽  
Ion Concentration ◽  
Implicit Solvent ◽  
Early Cancer Diagnosis

Platinum complexes have been studied for cancer treatment for several decades. Furthermore, another important platinum characteristic is related to its chemical shifts, in which some studies have shown that the 195Pt chemical shifts are very sensitive to the environment, coordination sphere, and oxidation state. Based on this relevant feature, Pt complexes can be proposed as potential probes for NMR spectroscopy, as the chemical shifts values will be different in different tissues (healthy and damaged) Therefore, in this paper, the main goal was to investigate the behavior of Pt chemical shifts in the different environments. Calculations were carried out in vacuum, implicit solvent, and inside the active site of P13K enzyme, which is related with breast cancer, using the density functional theory (DFT) method. Moreover, the investigation of platinum complexes with a selective moiety can contribute to early cancer diagnosis. Accordingly, the Pt complexes selected for this study presented a selective moiety, the 2-(4′aminophenyl)benzothiazole derivative. More specifically, two Pt complexes were used herein: One containing chlorine ligands and one containing water in place of chlorine. Some studies have shown that platinum complexes coordinated to chlorine atoms may suffer hydrolyses inside the cell due to the low chloride ion concentration. Thus, the same calculations were performed for both complexes. The results showed that both complexes presented different chemical shift values in the different proposed environments. Therefore, this paper shows that platinum complexes can be a potential probe in biological systems, and they should be studied not only for cancer treatment, but also for diagnosis.

Theoretical analysis of trans-[PtCl2(NH3)(thiazole)] and trans-[PtCl2(thiazole)2] binding to biological targets — Factors influence binding kinetics and adduct stability

2010 ◽  
Vol 88 (12) ◽  
pp. 1240-1246 ◽  
Author(s):  
Dongdong Zhang ◽  
Xiuli Ren ◽  
Lixin Zhou
Keyword(s):  
Density Functional ◽  
Experimental Studies ◽  
Platinum Complexes ◽  
Dft Method ◽  
Binding Kinetics ◽  
Functional Theory ◽  
Biological Targets ◽  
Energy Profiles ◽  
The Density Functional Theory ◽  
Cis And Trans

Full reaction energy profiles for trans-[PtCl2(NH3)(thiazole)] and trans-[PtCl2(thiazole)2] binding to sulfur- and nitrogen-containing biorelevant ligands were constructed by the density functional theory (DFT) method. Calculated results demonstrate that trans-platinum complexes can interact with biological targets, affording cis and trans products via very similar transition states. For different substituents, sulfur-containing ligands constitute kinetically preferred targets for platination, whereas the platination of nitrogen-containing ligands is more favorable thermodynamically. This is consistent with previous experimental studies. Calculated results also suggest that the trans effect, the influence of the ligand, the size of the ligand, and hydrogen bonding play important roles in binding kinetics and stabilizing adducts.

Electrophoresis as an a Tool for the Early Cancer Diagnosis

2020 ◽  
Vol 20 ◽  
Author(s):  
Wael M. Aboulthana ◽  
Ram K. Sahu ◽  
Mahmoud H. Saleh
Keyword(s):  
Cancer Treatment ◽  
Cancer Progression ◽  
Cancer Diagnosis ◽  
Early Stage ◽  
Standard Technique ◽  
Developed Countries ◽  
Ag Nps ◽  
Early Cancer Diagnosis ◽  
Cancer Diseases

: Cancer is considered as one of the most common leading causes of death worldwide. In developed countries, the lifestyles including poor diet, smoking, reproductive changes and physical inactivity are known to increase the susceptibility to cancer diseases. Moreover, the exposure to ionizing radiation, carcinomas chemicals, certain metals and some other specific substances even at low concentrations increase the risk to cancer diseases. Cancer progression is often associated with irregularities in cell cycle and these alterations induced mainly as a result of oxidative stress and generation of the reactive oxygen species (ROS). Colorectal cancer (CRC), hepatocellular carcinoma (HCC) and breast cancer are the most common and extensively studied types of cancers in modernized countries. The tumor suppressor genes are encoded by specific proteins. These proteins are required to regulate expression of these genes and involve in apoptosis, angiogenesis and genome maintenance. Therefore, the alterations in these proteins play role in cancers incidence and progression. Electrophoresis is standard technique used for separating, identifying and quantifying of different proteins according to their physical properties. Therefore, this article aimed to reveal role of this technique to analyze stoichiometry of a specific protein subunits in cancer diagnosis at early stage. : Furthermore, the chemotherapeutic drugs that currently used in cancer treatment have shown adverse effects such as nephrotoxicity, cardiotoxicity and peripheral neuropathies in addition to sexual problems. Severity of these effects varies from person to person and according to type of the treatment. For this reason, the article shows role of the recent study that directed to enhance efficiency of the plant extracts like Moringa oleifera leaves extract by incorporating nanoparticles (silver (Ag-NPs) or gold Au-NPs) nanoparticles) and hence to investigate its efficiency against various cancers. : The article concluded that electrophoresis might be added as an identification technique to reveal the qualitative and quantitative mutations induced as a result of cancer progression. Also, it might be able to show the differences induced in the native protein and isoenzymes patterns due to cancer treatment by mean of green nanotechnology as compared to traditional chemotherapy.

scholarly journals Synthesis, spectral, crystallographic, and computational investigation of a novel molecular hybrid 3-(1-((benzoyloxy)imino)ethyl)-2H-chromen-2-ones

2021 ◽  
Vol 12 (2) ◽  
pp. 133-146
Author(s):  
Kannan Gokula Krishnan ◽  
Venugopal Thanikachalam
Keyword(s):  
Density Functional ◽  
Vibrational Energy ◽  
Chemical Shifts ◽  
Normal Modes ◽  
Analytical Techniques ◽  
Zero Point ◽  
Dft Method ◽  
Structural Features ◽  
Basis Set ◽  
Monoclinic Space Group

Synthesis of 3-(1-((benzoyloxy)imino)ethyl)-2H-chromen-2-ones (1-5) was accomplished and it was characterized experimentally using various analytical techniques. Computational studies have been carried out for all compounds 1-5 using B3LYP method with 6-311++G(d,p) basis set. The optimized structural features viz. bond lengths, bond angles, and dihedral angles are compared with their single-crystal X-ray diffraction results of compound 1 (Crystal data for C18H13NO4 (M = 307.29 g/mol): Monoclinic, space group P21/c (no. 14), a = 11.399(5) Å, b = 5.876(5) Å, c = 21.859(5) Å, β = 91.060(5)°, V = 1463.9(14) Å3, Z = 4, T = 293(2) K, μ(MoKα) = 0.100 mm-1, Dcalc = 1.394 g/cm3, 13555 reflections measured (3.58° ≤ 2Θ ≤ 56.98°), 3669 unique (Rint = 0.0235) which were used in all calculations. The final R1 was 0.0444 (>2sigma(I)) and wR2 was 0.1506 (all data)), which are in good conformity with each other. Normal modes of vibrational frequencies of compounds 1-5 acquired from density-functional theory (DFT) method coincided with the experimental ones. The 1H and 13C chemical shifts of compounds 1-5 have been calculated by GIAO method and the results have been compared with the experimental ones. The first-order hyperpolarizability and their related properties of the novel molecules 1-5 are calculated computationally. The other parameters like natural bond orbital, zero-point vibrational energy, EHOMO, ELUMO, heat capacity and entropy have also been discussed.

scholarly journals RELATIVISTIC EFFECTS IN THE NMR PARAMETERS OF AMINO CHLORIDE PLATINUM COMPLEXES

2020 ◽  
Vol 2020 (1) ◽  
pp. 87-92
Author(s):  
Leonid Krivdin ◽  
Valentin Semenov ◽  
Dmitriy Samul'cev
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Platinum Complexes ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chloride Complexes ◽  
Spin Coupling Constants ◽  
High Level ◽  
Spin Spin Coupling

Relativistic effects in geometric parameters, NMR chemical shifts, and spin-spin coupling constants involving 1H, 15N, and 195Pt nuclei in cisplatin and transplatin, the simplest representatives of the platinum amino chloride complexes, were studied by means of the high-level nonempirical calculations within the framework of the Density Functional Theory

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

2019 ◽  
Author(s):  
Minho Kim ◽  
won june kim ◽  
Tim Gould ◽  
Eok Kyun Lee ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Full Range ◽  
Van Der Waals ◽  
Dft Method ◽  
Dispersion Correction ◽  
Computational Overhead ◽  
System A ◽  
Battery Design

<p>Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system – a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.</p>

Synthesis, Conformational Analysis and Crystal Structure of New Thioxo, Oxo, Seleno Diastereomeric Cyclophosphamides Containing 1,3,2-dioxaphosphorinane

2019 ◽  
Vol 23 (2) ◽  
pp. 205-213
Author(s):  
Dorra Kanzari-Mnallah ◽  
Med L. Efrit ◽  
Jiří Pavlíček ◽  
Frédéric Vellieux ◽  
Habib Boughzala ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Chemical Shifts ◽  
Structural Determination ◽  
Conformational Study ◽  
Functional Theory ◽  
One Step ◽  
High Resolution Mass Spectroscopy ◽  
Resolution Mass

Thioxo, Oxo and Seleno diastereomeric cyclophosphamides containing 1,3,2- dioxaphosphorinane are prepared by a one-step chemical reaction. Their structural determination is carried out by means of Nuclear Magnetic Resonance NMR (31P, 1 H, 13C) and High-Resolution Mass Spectroscopy (HRMS). The conformational study of diastereomeric products is described. Density Functional Theory (DFT) calculations allowed the identification of preferred conformations. Experimental and calculated 31P, 13C, 1H NMR chemical shifts are compared. The molecular structure of the 2-Benzylamino-5-methyl-5- propyl-2-oxo-1,3,2-dioxaphosphorinane (3d) has been determined by means of crystal Xray diffraction methods.

Recent Advances of Silver Nanoparticles in Cancer Diagnosis and Treatment

2020 ◽  
Vol 20 (11) ◽  
pp. 1276-1287 ◽  
Author(s):  
Tran Q. Huy ◽  
Pham T.M. Huyen ◽  
Anh-Tuan Le ◽  
Matteo Tonezzer
Keyword(s):  
Silver Nanoparticles ◽  
Cancer Treatment ◽  
Cancer Diagnosis ◽  
Essential Role ◽  
Review Paper ◽  
Diagnosis And Treatment ◽  
Antimicrobial Material ◽  
Pathogenic Agents ◽  
New Generation ◽  
Carrier Systems

Background: Silver nanoparticles (AgNPs) are well-known as a promising antimicrobial material; they have been widely used in many commercial products against pathogenic agents. Despite a growing concern regarding the cytotoxicity, AgNPs still have attracted considerable interest worldwide to develop a new generation of diagnostic tool and effective treatment solution for cancer cells. Objective: This paper aims to review the advances of AgNPs applied for cancer diagnosis and treatment. Methods: The database has been collected, screened and analysed through up-to-date scientific articles published from 2007 to May 2019 in peer-reviewed international journals. Results: The findings of the database have been analysed and divided into three parts of the text that deal with AgNPs in cancer diagnosis, their cytotoxicity, and the role as carrier systems for cancer treatment. Thanks to their optical properties, high conductivity and small size, AgNPs have been demonstrated to play an essential role in enhancing signals and sensitivity in various biosensing platforms. Furthermore, AgNPs also can be used directly or developed as a drug delivery system for cancer treatment. Conclusion: The review paper will help readers understand more clearly and systematically the role and advances of AgNPs in cancer diagnosis and treatment.

scholarly journals Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Chemistry ◽  
2021 ◽  
Vol 3 (2) ◽  
pp. 532-549
Author(s):  
Felix Plasser
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Materials Science ◽  
Chemical Shifts ◽  
Qualitative Description ◽  
Triplet States ◽  
Excitation Energies ◽  
Polycyclic Aromatic

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four biphenylene-derived PAHs finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). The results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.

Understanding the molecular mechanism of the stereoselective conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives

2021 ◽  
Author(s):  
Agnieszka Kącka-Zych ◽  
Radomir Jasinski
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Electron Density ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

Conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives has been explored using Density Functional Theory (DFT) method within the context of the Molecular Electron Density Theory (MEDT) at the B97XD(PCM)/6-311G(d,p)...

Sign in / Sign up

Export Citation Format

Share Document