Prevalence of peripheral intravenous catheters and policy adherence: A point prevalence in a tertiary care university hospital.

AIMS AND OBJECTIVES: To determine prevalence and policy adherence for peripheral intravenous catheters (PIVC) in adult inpatients at a tertiary care university hospital (with about 83,000 inpatient admissions annually). BACKGROUND: Up to 80% of hospitalised patients receive intravenous therapy, most commonly via PIVCs. However, these devices are not risk-free. Studies indicate that PIVC management standards in clinical practice are inadequate despite established policies promoting best practice. This leads to premature failure resulting in treatment delays, extended length of stay and potential compromised venous access for subsequent IV therapy. DESIGN: Observational point prevalence study. METHODS: Study undertaken on all adult acute care medical, surgical and oncology wards. Data were collected by senior registered nurses working in pairs on a single day. Descriptive statistics used to analyse data. SQUIRE 2.0 checklist for quality improvement reporting used. RESULTS: There were 449 adult inpatients in 19 wards on survey day. One hundred and ninety-seven had one or more PIVCs in situ. The total number of PIVCs in-situ was 212. PIVC Prevalence was 47%. PIVCs were inserted in points of flexion such as antecubital fossa, back of hand or wrist in 52% of patients. Only 19% of cases had documented assessment of 8-hourly visual infusion phlebitis (VIP) score. Patients had local signs of phlebitis in 14.4% of cases. Patients were not aware of the reason/need for their PIVC in 44% of cases. CONCLUSIONS: Discrepancies between evidence-based guidelines and local policy in clinical practice were identified including high rates of PIVC insertion in points of flexion and poor documentation. These quality problems increase likelihood of adverse patient outcomes especially when associated with limited patient awareness of the reason for their PIVC. RELEVANCE TO CLINICAL PRACTICE: Poor adherence to best practice standards is 'accepted but unacceptable'. PIVC failure is costly to both patients and health systems. A strong focus on improvement in PIVC care and management is needed.

The Philippine Coronavirus Disease 2019 (COVID-19) profile study: Clinical profile and factors associated with mortality of hospitalized patients

Introduction@#The coronavirus disease 2019 (COVID-19) have spread globally and reached the Philippines in late January 2020. This study is the first local and nationwide research on admitted COVID-19 adult patients: their clinic-demographic profiles, managements, and clinical outcomes. We aim to determine the associated factors with mortality among COVID-19 patients.@*Methods@#This was a retrospective, multicenter, observational cohort study of rt-PCR confirmed and admitted COVID-19 adult patients in 89 hospitals in the Philippines from February to July, 2020. The data on admission of patient’s demographic, clinical, laboratory, pre-hospital and during hospital treatment management and in-hospital clinical outcomes were gathered. The data were described and analyzed using multiple logistic regression analysis.@*Results@#There were 2884 rt-PCR confirmed and admitted COVID-19 adult patients included in the study. Majority were Filipinos (99·4%), with slightly more males (54.4%) than females. 21% were healthcare workers (HCWs). Mortality was higher among non-HCWs at 16% versus 2% among HCWs. 63% of the patients had a co-morbidity, which included hypertension (69%), diabetes mellitus (48%) and chronic kidney disease (26%). The significantly associated factors with mortality in this Philippine cohort were: age >60 years, hypertension as co-morbidity, tachypnea (> 22/minute), WBC count > 10 x 109 /L, and elevated serum lactate dehydrogenase (LDH) (all p<0.05). Elevated serum LDH was the strongest factor associated with mortality (OR of 8.74, p=0.004).@*Conclusion@#This study identified that age, hypertension, tachypnea, elevated WBC count, and elevated serum LDH were associated with mortality among COVID-19 adult patients and results were consistent with results from studies done in other countries. We recommend that early detection and awareness of exposures and symptoms will improve the management and clinical outcomes of COVID-19 adult patients. Also, a long follow-up of the outcomes of COVID-19 to determine the effectiveness of treatment is recommended for further study.

Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine.

The aim of this investigation was to perform a characterization of the spectroscopic and thermodynamic properties of methylarsine (CH3AsH2). Post-Hartree-Fock, 29 DFT methods and eight different composite methodologies were employed in these analyses. A comparison between harmonic and anharmonic frequency accuracies in reproducing the observable frequencies was performed here. In addition, the CH3AsH2→CH2AsH3 isomerization barrier energy was estimated in 100kcalmol-1, whereas the H2-release routes barrier heights were in the 45-107kcalmol-1 range. A rate constant of 10-66s-1 was predicted regarding the isomerization route, while the CH2AsH3 hydrogen elimination mechanism is faster than the methylarsine one. The transition state structure of the CH3AsH2 internal rotational barrier energy varied between 1.0 and 1.4kcalmol-1. For the CH2AsH3 internal rotation the estimated barrier heights varied 0.6-2.5kcalmol-1. The adiabatic ionization energy and the heat of formation each structure was also calculated here.

Intramolecular interactions, isomerization and vibrational frequencies of two paracetamol analogues: A spectroscopic and a computational approach.

The aim of this investigation was to determine the molecular properties and provide an interpretation of the vibrational mode couplings of these two paracetamol analogues: 2-bromo-2-methyl-N-(4-nitrophenyl)-propanamide and 2-bromo-2-methyl-N-p-tolyl-propanamide. E/Z isomers, keto/enol unimolecular rearrangement and prediction of the transition state structures in each mechanism were also assessed using the Density Functional Theory (DFT). The DFT estimates a high energy gap between E and Z isomers (9-11 kcal·mol(-1)), with barrier heights ranging from 16 to 19 kcal·mol(-1). In contrast, the barrier energies on the keto/enol isomerization are almost 10 kcal·mol(-1) higher than those estimated for the E/Z rearrangement. The kinetic rate constant was also determined for each reaction mechanism. Natural bond orbital analysis and the quantum theory of atoms in molecules were used to interpret the intramolecular hydrogen bonds and to understand the most important interactions that govern the stabilization of each isomer. Furthermore, an analysis of the atomic charge distribution using different population methodologies was also performed.

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

The effect of the polymerization initiator and light source on the elution of residual Bis-GMA and TEGDMA monomers: A study using liquid chromatography with UV detection.

A method for the extraction and quantification of two residual monomers, bisphenol glycidyl dimethacrylate (Bis-GMA) and triethylene glycol dimethacrylate (TEGDMA), that were evaluated using high efficiency liquid chromatography with UV detection was developed and validated in this study. Three types of solvents were applied in the extraction of the monomers (methanol, ethanol and acetonitrile), where the highest extraction efficiency was obtained using acetonitrile. The different resins were prepared by photoactivation of Bis-GMA and TEGDMA monomers. Additionally, the effects of the addition of two photoinitiators (camphorquinone (CQ) and phenyl propanodione (PPD) and that of a co-initiator (N,N-dimethyl-p-toluidine) were also analyzed. When only the CQ photoinitiator was used, a smaller amount of residual monomers was obtained, whereas a larger amount was obtained with PPD. When the two photoinitiators were used in the same matrix, however, no significant changes were observed in relation to the amount of residual TEGDMA monomers. For the addition of the co-initiator, there were no large changes in the extraction of residual monomers. The effect of the two photoactivation sources (halogen lamp and LED) led to small differences in the elution of the two monomers, although all of the resins differed significantly when photoactivated with a LED. Quantum chemical calculations using Density Functional Theory were carried out to characterize several molecular properties of each monomer.

The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties.

In this study was performed a quantum chemical investigation of the methylphosphine molecule and its radical, which may show potential implications in interstellar processes, and may be crucial atmospheric tracer gasses in the atmosphere of Giant planets. The analyses were performed with the density functional theory and coupled cluster methods. The anharmonic vibrational modes were predicted for all the isomers. The atomic charge distribution was analyzed with different methodologies and some methods fail to establish the correct sign for phosphorous atom charges. The CH2PH2/CH3PH and CHPH3/CH3PH energy gap is 16.45-17.43 and 67.05-69.02 kcal mol(-1), respectively. The CH2PH3/CH3PH2 energy difference ranges from 44.62 to 50.05 kcal mol(-1). The ionization energy predicted with the W1BD method for CH3PH and CH3PH2 are 8.73 and 9.01 eV, respectively. The heat of formation at 298 K for each molecule were calculated in kcal mol(-1): CH3PH (24.16-25.27), CH2PH2 (41.20-42.47), CHPH3 (92.50-94.23), CH3PH2 (-4.73-2.83) and CH2PH3 (40.03-42.55). The rotational energy barriers for CH3PH2 and CH2PH3 are 1.65 and 2.81 kcal mol(-1), respectively. The CHPH3→CH2PH2 unimolecular arrangement presents a barrier energy of 29.89 kcal mol(-1), whereas CH3PH→CH2PH2 is accessible overcoming a barrier of 42.42 kcal mol(-1). The H2-release routes for CH2PH2 from carbon and phosphorous atoms show a barrier of 98.19 and 46.67 kcal mol(-1), respectively. For the CH3PH2→CH2PH3 isomerization, an energy barrier of 94.00 kcal mol(-1) was predicted, while for the H2-release pathway for CH3PH2 it is necessary to pass a potential energy barrier of 97.56 kcal mol(-1).

Molecular properties of the PCO radical: heat of formation and the isomerization pathways.

The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemical methods. Four different isomers were characterized at the B3LYP/aug-cc-pVTZ: COP (i1), cPCO (i2), PCO (i3), and CPO (i4). The linear species i3 is the global minimum in the ground state surface, while i4 is a bent structure, and i2 is a cyclic isomer. In view to evaluate the bond nature of each isomer, a QTAIM and a NBO analyses were applied. The triangular species presents a ring critical point which confirms its cyclic structure instead of a T-shape one. The stability increases in the following order: i3 > i2 > i1 > i4. The energy gap between i3 and i2 ranges from 49.20 to 51.15 kcal mol(-1). The reaction barrier energies that converge into the direction of i3 showed values around 10 kcal mol(-1), while the reverse barriers are considerably large (62.85 kcal mol(-1)). The i3 heat of formation at 298 K ranges from 11.83 to 19.41 kcal mol(-1).

Manganese(II) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents.

Through a systematic variation on the structure of a series of manganese complexes derived from 2-acetylpyridine-N(4)-R-thiosemicarbazones (Hatc-R), structural features have been investigated with the aim of obtaining complexes with potent anti-Mycobacterium tuberculosis activity. The analytical methods used for characterization included FTIR, EPR, UV-visible, elemental analysis, cyclic voltammetry, magnetic susceptibility measurement and single crystal X-ray diffractometry. Density functional theory (DFT) calculations were performed in order to evaluate the contribution of the thiosemicarbazonate ligands on the charge distribution of the complexes by changing the peripheral groups as well as to verify the Mn-donor atoms bond dissociation predisposition. The results obtained are consistent with the monoanionic N,N,S-tridentate coordination of the thiosemicarbazone ligands, resulting in octahedral complexes of the type [Mn(atc-R)2], paramagnetic in the extension of 5 unpaired electrons, whose EPR spectra are consistent for manganese(II). The electrochemical analyses show two nearly reversible processes, which are influenced by the peripheral substituent groups at the N4 position of the atc-R(1-) ligands. The minimal inhibitory concentration (MIC) of these compounds against M. tuberculosis as well as their in vitro cytotoxicity on VERO and J774A.1 cells (IC50) was determined in order to find their selectivity index (SI) (SI=IC50/MIC). The results evidenced that the compounds described here can be considered as promising anti-M. tuberculosis agents, with SI values comparable or better than some commercial drugs available for the tuberculosis treatment.

Understanding the molecular aspects of tetrahydrocannabinol and cannabidiol as antioxidants.

An antioxidant mechanism of tetrahydrocannabinol (THC) and cannabidiol (CBD) were compared with a simplified model of α-tocopherol, butylhydroxytoluene and hydroxytoluene in order to understand the antioxidant nature of THC and CBD molecules using DFT. The following electronic properties were evaluated: frontier orbitals nature, ionization potential, O-H bond dissociation energy (BDEOH), stabilization energy, and spin density distribution. An important factor that shows an influence in the antioxidant property of THC is the electron abstraction at the phenol position. Our data indicate that the decrease of the HOMO values and the highest ionization potential values are related to phenol, ether, and alkyl moieties. On the other hand, BDEOH in molecules with the cyclohexenyl group at ortho position of phenol are formed from lower energies than the molecules with an ether group at the meta position. In the light of our results, the properties calculated here predict that THC has a sightly higher antioxidant potential than CBD.

4-hydroxy-2,5-dimethylphenyl-benzophenone: conformational stability, FT-IR and Raman investigation.

In this paper we have studied the 4-hydroxyl-2,5 dimethylphenyl-benzophenone. Also, it was analyzed the vibrational assignment (FT-IR and Raman) in conjunction with computational results. The conformational analysis showed three barrier heights where two are due to the dihedral rotation and the other one is attributed to hydroxyl rotation. While the high dihedral rotational barrier (TS1) is 6.06-7.22 kcal mol(-1), the lower one (TS2) is almost three times smaller. The variations with the change of basis set is 5-8% to TS1, and 3-15% in the values predicted to TS2. In the case of OH rotational barrier, the values range from 3.70 to 4.86 kcal mol(-1), and it is also observed that this transition state is less sensitive to the change of basis set and to the method. Two isomers was detected due to the changes in the OH rotation with the gap energy lower than 0.7 kcal mol(-1), and at this point is seen that semi-empirical methods fail into describe the most stable conformation which may be due to the small energy gap. The enthalpy formation at 0 K and 298 K was 111.71 and 102.20 kcal mol(-1), respectively.

Adsorption of sodium dodecyl sulfate on Ge substrate: the effect of a low-polarity solvent.

This paper describes the adsorption of sodium dodecyl sulfate (SDS) molecules in a low polar solvent on Ge substrate by using Fourier transform infrared-attenuated total reflection (FTIR-ATR) spectroscopy and atomic force microscopy (AFM). The maximum SDS amount adsorbed is (5.0 ± 0.3) × 10(14) molecules cm(-2) in CHCl(3), while with the use of CCl(4) as subphase the ability of SDS adsorbed is 48% lower. AFM images show that depositions are highly disordered over the interface, and it was possible to establish that the size of the SDS deposition is around 30-40 nm over the Ge surface. A complete description of the infrared spectroscopic bands for the head and tail groups in the SDS molecule is also provided.

First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation.

A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([20]AneN(4)O(4)) coordinated to Fe(2+), Co(2+), Ni(2+), Ru(2+), Rh(2+), and Pd(2+) transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C(s) symmetry with the metal ions coordinated either to nitrogen (1a) or oxygen atoms (1b). For all the cases performed in this work, 1a was always more stable than 1b. Considering each row it is possible to see that the binding energy increases with the atomic number. The M(2+) cation binding energies increase in the following order: Fe(2+)

Influence of urban activities on polycyclic aromatic hydrocarbons in precipitation: distribution, sources and depositional flux in a developing metropolis, Fortaleza, Brazil.

We measured polycyclic aromatic hydrocarbons (PAHs) in bulk precipitation in the Fortaleza metropolitan area, Ceará, Brazil, for the first time. Because little information is available concerning PAHs in tropical climatic regions, we assessed their spatial distribution and possible sources and the influence of urban activities on the depositional fluxes of PAHs in bulk precipitation. The concentrations of individual and total PAHs (Σ(PAHs)) in bulk precipitation ranged from undetectable to 133.9 ng.L(-1) and from 202.6 to 674.8 ng.L(-1), respectively. The plume of highest concentrations was most intense in a zone with heavy automobile traffic and favorable topography for the concentration of emitted pollutants. The depositional fluxes of PAHs in bulk precipitation calculated in this study (undetectable to 0.87 µg.m(-2).month(-1)) are 4 to 27 times smaller than those reported from tourist sites and industrial and urban areas in the Northern Hemisphere. Diagnostic ratio analyses of PAH samples showed that the major source of emissions is gasoline exhaust, with a small percentage originating from diesel fuel. Contributions from coal and wood combustion were also found. Major economic activities appear to contribute to pollutant emissions.

Cashew nut extract (De BCC) in the treatment of basal cell carcinoma

PURPOSE OF THE STUDY: Basal cell carcinoma (BCC) remains as the most common cutaneous neoplasm in the Philippines consisting of more than 60% of all skin cancers. Anacardium occidentale (Linn.) cashew extract, which had been used successfully in the removal of warts and moles in previous studies, is presented as a therapeutic option in BCC. METHODS: An open-label prospective study was conducted on 36 patients (mean age of 65 years) with documented BCC lesions on middle third of the face. Cashew nut extract (DeBCC) application was offered to these patients as an alternative option to very unacceptable extirpative surgery offered by general and plastic surgeons as treatment for their lesions. Lesion size ranged from 7.5- 64 mm. (26.26 mm). Topical treatment was applied every 1-2 weeks, as needed. Follow-up examinations with photographic documentation were made every week to evaluate success of the treatment. RESULTS: After a mean of 7 treatment applications (range of 1-20) all the lesions were undetectable on clinical examinations. Mild tingling sensation, which was reported by all patients during the treatment applications, was tolerable on all occasions. With follow-up ranging from 5-60 months (38.72 months), 16 patients completed the planned 5 - year post-treatment follow-up period. There were no recurrences detected. CONCLUSIONS: Anacardium occidentale (Linn.) cashew extract (DeBCC) presents a viable and acceptable treatment option in primary BCC. The importance of this treatment option could be stressed in patients with lesions not amenable to the prescribed wide margin of resection needed in surgery.

Risk assessment of trihalomethanes from tap water in Fortaleza, Brazil.

The cancer risks (CR) by oral ingestion, dermal absorption, and inhalation exposure of trihalomethanes (THM) from tap water of ten districts in Fortaleza, Brazil were estimated. The mean levels of THM compounds were obtained in Fortaleza tap water as follow: 63.9 microg L(-1) for chloroform (CHCl(3)), 40.0 microg L(-1) for bromodichloromethane (CHBrCl(2)), and 15.6 microg L(-1) for dibromochloromethane (CHBr(2)Cl). Bromoform (CHBr(3)) was not detected. The mean CR for THMs in tap water is 3.96 x 10(-4). The results indicate that Fortaleza residents have a higher CR by inhalation than dermal absorption and oral ingestion. The CR for CHCl(3) contributes with 68% as compared with the total CR, followed by CHBrCl(2) (21%), and CHBr(2)Cl (11%). The hazard index (HI) is about ten times lower than unity, not indicating non-cancer effects.

Imidazolium 4-amino-benzoate.

In the title salt, C(3)H(5)N(2) (+)·C(7)H(6)NO(2) (-), the carboxyl-ate group of the 4-amino-benzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N-H⋯O hydrogen-bonding inter-actions between the anion and cation, and weak inter-molecular C-H⋯O contacts with carboxyl-ate O-atom acceptors of the 4-amino-benzoate anion result in extended three-dimensional R(4) (4)(22) and R(5) (6)(30) edge-fused rings along the [100], [010] and [001] directions.

Predicting postoperative complications based on Surgical Nutritional Risk (SNR) level using the SNR Assessment Form (SNRAF) in colon cancer patients

OBJECTIVE: To evaluate preoperative nutritional status, using the Philippine College of Surgeons' Surgical Nutrition Risk Assessment Form (SNRAF) and to identify nutrition-related complications in colorectal cancer patients who underwent resection with anastomosis.METHODS: This is a prospective observational study evaluating preoperative nutritional status of colorectal cancer patients who underwent resection with anastomosis using the nutrition SNRAF. Patients were classified as low, moderate, and high risk for nutrition related complications and monitored during their entire hospital stay and followed up to 30 days from date of discharge. Complication rates were calculated in each level of nutritional status.RESULTS: Forty three subjects were included with a malnutrition prevalence of 46.5 percent; 53.4 percent were well-nourished with. low risk for complications; 21 percent had moderate risk and 25.6 percent had high risk. Only 2 out of 23 patients with low nutritional risk developed minor complications; the group had no major complications and no mortality. In the group with moderate nutritional risk, the number of patients who developed minor complications was 2; the number who developed major morbidities was also 2; there was no mortality in the group. In the group with high nutritional risk, 1 patient developed minor complications only, 4 patients had both major and minor complications and 2 patients died with a total of 7 out of 11 patients developing complications.CONCLUSION: The SNRAF showed significant correlation between nutritional risk and development of complications. Moderate to high risk patients developed minor and major complications with the high risk patients showing more combined major and minor complications and even mortality.

New insights in the formation of thioxophosphine: a quantum chemical study.

The investigation of the thioxophosphine (PS) formation from different reaction paths is successfully performed and presented in this paper. The PH(3)+SH(1) reaction is likely to yield the intermediates PH(2) (2)+H(2)S through an energy barrier of 2.8 kcal mol(-1). However, the next step is the H(2)PS(2) formation, which has a too high energy barrier, 52.6 kcal mol(-1). The PH(3)+S(1) reaction path is the likely source of the HPS(1) molecule. The other possibilities are the PH(1)+H(2)S, PH(2) (2)+SH(1), and PH(3)+H(2)S reactions, but they are spin forbidden and energetically unfavorable for the HPS(1) and PSH(1) formations. On the other hand, the PS(2) formation is more likely to happen by the PH(1)+SH(1) reaction. The PH(2) (2)+S(1), PH(3)+SH(1), P(2)+H(2)S, and P(4)+H(2)S reactions are also favorable in terms of energetics; however, these reactions are spin forbidden. The chemical mechanism for the PS(2) formation is now presented in more details, which is of great importance in the atmosphere of Jupiter and Saturn, and in interstellar medium.

Cholesterol depletion by methyl-beta-cyclodextrin enhances myoblast fusion and induces the formation of myotubes with disorganized nuclei.

The formation of a skeletal muscle fiber begins with the withdrawal of committed mononucleated precursors from the cell cycle. These myoblasts elongate while aligning with each other, guided by recognition between their membranes. This step is followed by cell fusion and the formation of long striated multinucleated myotubes. We used methyl-beta-cyclodextrin (MCD) in primary cultured chick skeletal muscle cells to deplete membrane cholesterol and investigate its role during myogenesis. MCD promoted a significant increase in the expression of troponin T, enhanced myoblast fusion, and induced the formation of large multinucleated myotubes with nuclei being clustered centrally and not aligned at the cell periphery. MCD myotubes were striated, as indicated by sarcomeric alpha-actinin staining, and microtubule and desmin filament distribution was not altered. Pre-fusion MCD-treated myoblasts formed large aggregates, with cadherin and beta-catenin being accumulated in cell adhesion contacts. We also found that the membrane microdomain marker GM1 was not present as clusters in the membrane of MCD-treated myoblasts. Our data demonstrate that cholesterol is involved in the early steps of skeletal muscle differentiation.