A retrospective cohort study to evaluate disease burden, health care resource utilization, and costs in patients with breast cancer in Dubai, UAE.

BACKGROUND: The current study evaluated the disease burden, health care resource utilization and analyzed the cost burden due to events of special interest among patients with breast cancer (BC) diagnosed and treated in Dubai, United Arab Emirates (UAE), in general and in the subset of patients treated with cyclin-dependent kinase (CDK) 4/6 inhibitors. METHODS: This retrospective cohort study, using insurance e-claims data from Dubai Real-World Database, was conducted from 01 January 2014 to 30 September 2021. Female patients aged ≥ 18 years with at least 1 diagnosis claim for BC and with continuous enrollment during the index period were included. RESULTS: Overall, 8,031 patients were diagnosed with BC (median age: 49.0 years), with the majority (68.1%) being in 41-60-year age group. During the post-index period, BC-specific costs contributed to 84% of the overall disease burden among patients with BC. Inpatient costs (USD 16,956.2) and medication costs (USD 10,251.3) contributed significantly to BC-specific costs. In the subgroup of patients in whom CDK4/6 inhibitors were part of the treatment regimen (n = 174), CDK4/6 inhibitors were commonly prescribed in combination with aromatase inhibitors (41.4%) and estrogen receptor antagonists (17.9%). In patients with BC, health care costs due to events of special interest (n = 1,843) contributed to 17% of the overall disease cost burden. CONCLUSION: The study highlights the significant cost burden among patients with BC, with BC-specific costs contributing to 84% of the overall disease cost burden. Despite few limitations such as study population predominantly comprising of privately insured expatriate patients and only direct healthcare costs being assessed in the current study, most indicative costs have been captured in the study, by careful patient selection and cost comparisons, as applicable. The findings can guide key health care stakeholders (payers and providers) on future policy measures aiming to reduce the cost burden among patients with BC.

Systematic green synthesis of silver oxide nanoparticles for antimicrobial activity.

In this present research, we succeeded in synthesizing nanostructured silver particles (NS-AgPs) using bio active agent present in the leaf extracts of Cleome gynandra (CG) under green synthesis. While adding silver nitrate (AgNO3) solution in green extracts of CG leaf containing bio compound, the mixture turns from yellow to reddish brown, as a consequence of existence of nanostructured silver particles (NS-AgPs) and later UV instrument is used to obtain the Ultraviolet visible spectroscopy (UV-vis) spectra to confirm existing nanostructured silver particles (NS-AgPs) in aqueous solutions (synthesized sample). To confirm existing functional groups in NS-AgPs, the fourier transform infrared spectroscopy (FTIR) study is carried throughout this research. The scanning and tunneling of wave like nature of electrons passing through powdered NS-AgPs sample gives Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) images respectively, which are carried out to find out the 2-dimensional size and shape distribution of NS-AgPs. Further dynamic light scattering (DLS) and zeta potential studies are used to confirm the size and good stability of NS-AgPs respectively. It is evident that NS-AgPs exhibits a strong toxic activity against microorganism and to confirm this mechanism the antibacterial (against Escherichia coli and Staphylococcus aureus) study is carried out.

A novel biogenic Allium cepa leaf mediated silver nanoparticles for antimicrobial, antioxidant, and anticancer effects on MCF-7 cell line.

In the present study, Allium cepa leaf extract was utilized to reduce the silver nitrate into the nanoscale range of silver ions (Ag NPs). The biosynthesized Ag NPs were extensively characterized by X-ray diffraction analysis (XRD), Dynamic light scattering analysis (DLS), UV-Visible spectroscopy (UV-vis), Transmission electron microscopy (TEM), Energy dispersive X-ray analysis (EDX) and Fourier transform infrared spectroscopy (FTIR). The antioxidant activity of synthesized Ag NPs was verified by DPPH assay. From the results obtained from XRD and DLS studies, the size of Ag NPs was determined to be around 54.3 nm. The measured zeta potential value of -19.1 mV confirms the excellent stability of biosynthesized Ag NPs. TEM analyses reveal that the biosynthesized Ag NPs have a spherical structure of 13 nm in size. The presence of various functional groups was confirmed through FTIR studies and EDAX verifies the weight percentage of silver content in biosynthesized nanoparticles to be 30.33%. In the present study, anti-cancer activity was carried out by using breast cancer cell line MCF-7. Further, silver nanoparticles exhibited antimicrobial effectiveness against gram-positive Bacillus cereus and gram-negative Escherichia coli. The MTT assay also showed better cytotoxic activity against the MCF- 7 cell line.

Studies on the spectrometric analysis of metallic silver nanoparticles (Ag NPs) using Basella alba leaf for the antibacterial activities.

In this present investigation, an aqueous Basella alba leaves extract was used to synthesize AgNPs. The green synthesis approach is carried out in our work due to non-toxic, less cost, and ecofriendly methods. FTIR spectra are used to confirm the biomolecules present in B.alba leaves extract along with AgNPs and these compounds are responsible for Ag particle from micro to nanostructure. The FCC structure and crystalline nature of the AgNPs are analyzed with the help of XRD and TEM techniques respectively. DLS and Zeta potential techniques are carried out to find the size and stability of AgNPs respectively and UV is used to verify the presence of AgNPs in synthesized samples employing SPR peaks around 435 nm. The antioxidant studies expose eminent scavenging activity which ranges from 13.71% to maximum 67.88%. Green synthesized AgNPs possess well organized biological activities concerning antioxidant and antibacterial, which can be used in some biologically applications.

Spectroscopic and structural investigations on modafinil by FT-IR, FT-Raman, NMR, UV-Vis and DFT methods.

Chiral sulfoxide based smart drug modafinil were studied experimentally and theoretically. Vibrational spectra were recorded in the mid IR region and electronic spectra were recorded in UV-Visible region. The molecular geometry, vibrational spectra, magnetic spectra and electronic spectra were simulated using Density Functional Theory (DFT) employed with B3LYP/6-311++G(d,p) basis set. The molecular geometry optimization, vibrational frequencies, chemical shifts and solvent effect on electronic properties were reported. The intermolecular interactions have been studied by Hirshfeld surface analysis. There is good agreement was found between calculated and observed values, thereby to confirm the molecular structure of modafinil.

Crystal structure of l-tryptophan-fumaric acid-water (1/1/1).

In the title compound, C11H12N2O2·C4H4O4·H2O, the l-tryp-to-phan mol-ecule crystallized as a zwitterion, together with a neutral fumaric acid mol-ecule and a water solvent mol-ecule. In the crystal, the three components are linked by a series of N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, forming slabs lying parallel to (001). The slabs are connected by O-H⋯O hydrogen bonds, involving inversion-related fumaric acid groups, leading to the formation of a three-dimensional structure.

Synthesis, characterization, and biological evaluation of Schiff base-platinum(II) complexes.

The platinum complexes of Schiff base ligands derived from 4-aminoantipyrine and a few substituted aldehydes were synthesized and characterized by elemental analysis, mass, (1)H NMR, IR, electronic spectra, molar conductance, and powder XRD. The structure of one of the ligands L5 was confirmed by a single crystal XRD analysis. The Schiff base ligand crystallized in the triclinic, space group P-1 with a=7.032(2)Ǻ, b=9.479(3)Ǻ, c=12.425(4)Ǻ, α=101.636(3)°, ß=99.633(3)°, γ=94.040(3)°, V=795.0(4)Ǻ(3), Z=2, F(000)=352, Dc=1.405 mg/m(3), µ=0.099 mm(-1), R=0.0378, and wR=0.0967. The spectral results show that the Schiff base ligand acts as a bidentate donor coordinating through the azomethine nitrogen and the carbonyl oxygen atoms. The geometrical structures of these complexes are found to be square planar. Antimicrobial studies indicate that these complexes exhibit better activity than the ligand. The anticancer activities of the complexes have also been studied towards human cervical cancer cell line (HeLa), Colon Cancer Cells (HCT116) and Epidermoid Carcinoma Cells (A431) and it was found that the [Pt(L3)Cl2] complex is more active.

Molecular structure investigation of organic cocrystals of 1,10-phenanthroline-5,6-dione with aryloxyacetic acid: a combined experimental and theoretical study.

Two organic cocrystals namely, 1,10-phenanthroline-5,6-dione:2-naphthoxyacetic acid [(phendione)(2-naa)] (1) and 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid [(phendione)(2-fpaa)] (2) were synthesized and studied by single crystal XRD, FT-IR, NMR, thermogravimetric, and powder X-ray diffraction analysis. The molecular properties of cocrystals were studied using density functional theory (DFT), basis set B3LYP/6-31G(d,p). Both cocrystals are stabilized through intermolecular hydrogen bonding (OH⋯N). The total electron density and molecular electrostatic potential surfaces of the cocrystals were constructed by NBO analysis using B3LYP/6-31G(d,p) method to display the electrostatic potential (electron+nuclei) distribution. The energy gap between HOMO and LUMO was measured for both cocrystals.

Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.

The FTIR and FT-Raman spectra of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol have been recorded in the region 4000-400 cm(-1)and 4000-100 cm(-1) respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental vibrational modes of the compound were carried out. The optimized molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering were calculated by HF and density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) quantum chemical method with 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p) basis sets. The theoretical and optimized geometric parameters and vibrational frequencies have been found in good agreement with the corresponding experimental data and results in the literature. Ultraviolet-visible spectrum of the title molecule was recorded and has been calculated using TD-DFT method. The first-order hyperpolarizability (ßo) and other related properties (µ, αo) of the compound are calculated using DFT method on a finite field approach. The most stable geometry of the compound under investigation has been determined from the potential energy scan. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). Besides, molecular electrostatic potential (MESP), HOMO and LUMO analysis, Mulliken population analysis and several other thermodynamic properties were performed by HF and DFT method.

In situ Bronsted-Lowry acid catalyzed syntheses, characterization, single crystal XRD, electronic spectral-, DPPH radical scavenging-, and DNA protection studies of aryl-3,3'-bis(indolyl)methanes.

A series of novel aryl-3,3'-bis(indolyl)methanes (BIMs) were synthesized using indole and formylphenoxyaliphatic acid(s) in water in the absence of any catalyst. The formylphenoxyaliphatic acid behaves as an in situ Bronsted-Lowry acid catalyst in water. UV-Visible and fluorescence spectra of the compounds were recorded in selected solvents. The gas phase geometry optimization of the compounds were achieved using DFT calculations at B3LYP/3-21G((*)) level of theory. The electronic properties, such as HOMO-LUMO energies were calculated using the above method based on the optimized structure. Compounds have better DPPH radical scavenging activity and reduction of oxidative damage of DNA.

The molecular structure, geometry, stability, thermal and fundamental modes of vibration of glycine dimer by DFT methods.

Glycine is an important amino acid for building up protein synthesis. Single crystal of glycine dimer was grown from aqueous solution by slow evaporation method. Powder X-ray diffraction analysis confirms the crystalline nature of grown crystal. It is interesting to study the molecular structure of a dimer, having well-defined channels formed through amphoterism bonding between CO⋯H bonds with split-valence basis sets, and the conformer is mirror symmetrical, in which the protonated organic cation plays a significant role to have a dimer pattern. Amphiprotic molecules, like dimeric glycine which can either donate or accept a proton (H(+)) from each other. Optical absorption study reveals that the transparency of the crystal in the entire visible region and the cutoff wavelength was found to be 235nm. Powder SHG test and thermogravimetric analysis shows glycine dimer crystal is optically active and thermally stable. The molecular structure, geometry, stability and theoretical vibrational spectra were calculated for glycine as a monomer and as a dimer linked by the amphoterism hydrogen bonding. The theoretical studies were performed using the B3LYP density functional method with the 6-311G (d,p) basis set. The detailed interpretation of the vibrational spectra has been made on the basis of normal coordinate analysis.

Synthesis, growth and spectral studies of S-benzyl isothiouronium nitrate by density functional methods.

S-benzyl isothiouronium nitrate (SBTN), was synthesized and characterized by X-ray diffraction, FTIR, UV-Vis and NMR spectra. The Centro-symmetric single crystal of S-benzyl isothiouronium nitrate (SBTN), which crystallizes in monoclinic crystal system with space group P21/C, exhibits second order non-linear optical (NLO) susceptibility, due to intermolecular charge transfer. S-benzyl isothiouronium ion forms well defined charge transfer (CT) salt with anion nitrate through N-H···O and C-H···O hydrogen bonds. It is to identify the direction of specific N-H···O hydrogen bond between the -NH2 group and O(-) in the anion and also sacking in the solid state responsible for NLO activity in this crystal. The SHG technique confirms the non-linear optical property of the grown crystals. Density functional theory (DFT) calculation has been carried out to study the nature of hydrogen involved in the SBTN crystal. The bond lengths and bond angles of the structure of SBTN crystal calculated using B3LYP method with 6-311+(2d,2p) basis set. These calculations are compared with experimental values to provide deep insight into its electronic structure and property of grown crystal.

Homodinuclear lanthanide complexes of phenylthiopropionic acid: synthesis, characterization, cytotoxicity, DNA cleavage, and antimicrobial activity.

Lanthanide complexes of La(III), Pr(III), Nd(III), Sm(III), and Ho(III) with phenylthiopropionic acid were synthesized and characterized by elemental analysis, mass, IR, electronic spectra, molar conductance, TGA, and powder XRD. The results show that the lanthanide complexes are homodinuclear in nature. The two lanthanide ions are bridged by eight oxygen atoms from four carboxylate groups. Thermal decomposition profiles are consistent with the proposed formulations. Powder XRD studies show that all the complexes are amorphous in nature. Antimicrobial studies indicate that these complexes exhibit more activity than the ligand itself. The DNA cleavage activity of the ligand and its complexes were assayed on Escherichia coli DNA using gel electrophoresis in the presence of H(2)O(2). The result shows that the Pr(III) and Nd(III) complexes have completely cleaved the DNA. The anticancer activities of the complexes have also been studied towards human cervical cancer cell line (HeLa) and colon cancer cells (HCT116) and it was found that the La(III) and Nd(III) complexes are more active than the corresponding Pr(III), Sm(III), Ho(III) complexes, and the free ligand on both the cancer cells.

An efficient one pot syntheses of aryl-3,3'-bis(indolyl)methanes and studies on their spectral characteristics, DPPH radical scavenging-, antimicrobial-, cytotoxicity-, and antituberculosis activity.

An efficient one-pot syntheses of aryl-3,3'-bis(indolyl)methanes (BIMs) from indole/2-methylindole and formylphenoxyaliphatic acid(s) is described. Esterification of carboxylic acid and aromatic electrophilic substitution reactions are achieved simultaneous in the presence of potash alum as a catalyst. This catalyst could be recovered and reused without substantial loss in its catalytic activity and the methodology could be applied on a range of closely related substrates. The solvation characteristics in ground and excited states of the compounds by monitoring the absorbance and fluorescence band maxima have been studied. The fluorescence studies in protic and aprotic solvents were rationalized on the basis of solute-solvent interaction and substituents effect on these photophysical processes analyzed. The compounds prepared showed efficient antimicrobial effect against human pathogens, cytotoxicity against A431 cell line, and DPPH radical scavenging effect. Single crystal XRD studies have been carried out for a few compounds synthesized in this work.

Studies on bioprospecting potential of a gastropod mollusc Cantharus tranquebaricus (Gmelin, 1791).

OBJECTIVE: To study the biological activities of the tissue extract of Cantharus tranquebaricus (C. tranquebaricus). METHODS: Crude extract of gastropod was tested for inhibition of bacterial growth. Antibacterial assay was carried out by disc diffusion method and the activity was measured accordingly based on the inhibition zone around the disc impregnated with gastropod extract. Molecular weight of the extract was determined by using SDS-PAGE. Plasma coagulation, Fibrin plate assay and substrate SDS-PAGE were used to determine the effect of sample on plasma coagulation, fibrin (ogen) olytic and proteolytic activity. RESULTS: The maximum inhibition zone (10 mm) was observed against Vibrio cholera (V. cholera) and minimum inhibition zone (2 mm) was noticed against Proteus mirablis (P. mirablis). The molecular weight was determined as 47-106 kDa. The tissue extract shows proteolytic activity above 48 kDa. SDS-PAGE analysis of fibrinogen after incubation with the tissue extract showed fibrinogenolytic activity. In plasma coagulation assay C. tranquebaricus tissue extract showed procoagulant property and it coagulated chicken plasma within 150 s, while control took 5 min to clot. The 9 HU hemolytic units were found against chicken blood and also exhibit high level of brine shrimp lethality. CONCLUSIONS: This study suggests that C. tranquebaricus could be used as potential source for isolating bioactive compounds, since it is explored first time and found with promising results.

A preliminary study on the anti-inflammatory activity of methanol extract of Ulva lactuca in rat.

Anti-inflammatory drugs presently available for the treatment of various inflammatory disorders have diverse and undesirable side effects. In recent years; active principles of varied chemical structures have been isolated from plants possessing anti-inflammatory activity. Sulfated polysaccharides present in algae were shown to posses anti-inflammatory properties. Ulva lactuca the green alga available in Tuticorin coast was found to show anti-inflammatory effect as evidenced by the reduction in the inhibition of oedema at the 4th day of the experiment compared with the positive control drug and control. Microscopic examination of the elite organs did not show any alteration compared with the control and reference group. Moreover the hematological parameters were found normal compared with the control. The present study suggests the need for further studies for the development of anti-inflammatory drug of marine origin with proper clinical trials.

Vibrational spectroscopy investigation using ab initio and density functional theory on p-anisaldehyde.

The FTIR and FT Raman spectra of p-anisaldehyde has been recorded in the regions 4,000-400 and 3,500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of p-anisaldehyde were obtained by ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

Contribution of disc degeneration to osteophyte formation in the cervical spine: a biomechanical investigation.

Cervical spine disorders such as spondylotic radiculopathy and myelopathy are often related to osteophyte formation. Bone remodeling experimental-analytical studies have correlated biomechanical responses such as stress and strain energy density to the formation of bony outgrowth. Using these responses of the spinal components, the present study was conducted to investigate the basis for the occurrence of disc-related pathological conditions. An anatomically accurate and validated intact finite element model of the C4-C5-C6 cervical spine was used to simulate progressive disc degeneration at the C5-C6 level. Slight degeneration included an alteration of material properties of the nucleus pulposus representing the dehydration process. Moderate degeneration included an alteration of fiber content and material properties of the anulus fibrosus representing the disintegrated nature of the anulus in addition to dehydrated nucleus. Severe degeneration included decrease in the intervertebral disc height with dehydrated nucleus and disintegrated anulus. The intact and three degenerated models were exercised under compression, and the overall force-displacement response, local segmental stiffness, anulus fiber strain, disc bulge, anulus stress, load shared by the disc and facet joints, pressure in the disc, facet and uncovertebral joints, and strain energy density and stress in the vertebral cortex were determined. The overall stiffness (C4-C6) increased with the severity of degeneration. The segmental stiffness at the degenerated level (C5-C6) increased with the severity of degeneration. Intervertebral disc bulge and anulus stress and strain decreased at the degenerated level. The strain energy density and stress in vertebral cortex increased adjacent to the degenerated disc. Specifically, the anterior region of the cortex responded with a higher increase in these responses. The increased strain energy density and stress in the vertebral cortex over time may induce the remodeling process according to Wolff's law, leading to the formation of osteophytes.