Relation of the work ability index to fitness for work in healthcare and public employees in a region of Northeastern Italy.

PURPOSE: Work ability indicates an individual's capacity to match job demands according to his/her physical and mental conditions and work circumstances. Occupational physicians should take into consideration the global health status of a worker in order to correctly assess if he/she is fit for the job. The aim of this study was to verify the association between fitness for work evaluation and Work Ability Index scores, as well as individual factors (age, gender, and anthropometric characteristics) and work-related variables (job type, years of working duration). METHODS: A cross-sectional study was conducted within the occupational health surveillance of health and public employers in the Friuli-Venezia Giulia region (2018-2022). The participants voluntarily agreed to answer the standard Work Ability Index questionnaire. Data were investigated by univariable as well as multivariable regression analysis. RESULTS: The Work Ability Index of the workers included in the study (N = 6893) resulted negatively associated with age, female sex, and body mass index. It was averagely lower in nurses and assistive personnel, and the highest in medical doctors and public employers. The fitness for work assessments was also statistically related to WAI scores. The results obtained from the univariable and the multivariable analysis were consistent. CONCLUSIONS: The Work Ability Index is an efficient tool to measure an individual's capability to sustain job demands, and can be taken into account to produce a correct fitness for work evaluation and consequently preserve workers' health status.

Incidence of shoulder disorders in a cohort of healthcare workers from 2009 to 2020.

PURPOSE: To estimate the incidence of shoulder disorders in a cohort of Health Care Workers (HCWs). METHODS: 4406 workers employed from 2009 to 2020, were included in the study. Occupational risk factors and jobs were assessed according to working history. Incident cases were defined in case of shoulder pain associated with functional limitations during the medical examination. The Cox regression model was used to calculate the Hazard Ratio (HR) for different work activities, adjusted for age, sex, body mass index, and previous musculoskeletal injuries, using clerks as the reference category. RESULTS: The incidence rates of shoulder musculoskeletal disorder for men and women were 13.1 for 1000 person-years (CI 95% 10.6-16.3) and 20.1 for 1000 person-years (CI 95% 17.8-22.6) respectively. The adjusted HR was significantly increased with age (1.06, CI 95% 1.05-1.07), outpatient health activities (2.82, CI 95% 1.89-4.219), and wards health activity (2.37, CI 95% 1.68-3.33). CONCLUSION: HCWs with high biomechanical risk such as nurses and healthcare assistants had a higher incidence of shoulder disorders. Actions are needed for better prevention in health care assistance.

Sensitization to nickel in the Triveneto region: Temporal trend after European Union regulations.

Highlights After the introduction of the EU regulatory interventions, nickel sensitization decreased significantly in the group of females aged ≤25 years. Women born between 1966 and 1975 presented the higheest prevalence of sensitization to nickel, then prevalence of sensitization gradually decreased with a minimum in more recent years. Nickel sensitization is higher in Italian patients compared to people living in other EU coutries. Additional interventions are needed to address nickel sensitization.

Ab Initio Raman Spectra of ß-Lactamase Inhibitor Intermediates Bound to E166A SHV ß-Lactamase.

The assignment and the analysis of the experimental vibrational Raman spectra of enzyme bound ß-lactamase inhibitors may be of help to understand the mechanisms responsible for bacterial drug resistance. We present a computational study of the structural and vibrational properties of clavulanic acid and tazobactam intermediates, two important ß-lactamase inhibitors, bound to the singly mutated E166A SHV ß-lactamase in aqueous solution by hybrid molecular mechanics/quantum mechanics (QM/MM) simulations at ambient conditions. We compare the Raman spectra obtained from the time autocorrelation function of polarizability tensor as obtained from a QM/MM protocol to those obtained from the instantaneous normal modes analysis performed on top of the QM/MM trajectory in order to establish the accuracy of these two computational methods and to review the previously made assignments. It is shown that the O═C-C═C-NH- trans-enamine moiety symmetric and asymmetric stretchings are strongly coupled with the N-H in-plane rocking and originate the band structure between 1600 cm(-1) and 1640 cm(-1). Results indicate also that to properly describe Raman scattering properties of the trans-enamine intermediate, it is crucial to include both mechanical (beyond the second derivative of the potential energy at equilibrium) and electrical (beyond the first derivative of polarizability) anharmonicity. In addition, we show that the environment electrostatic field dynamically modulates the Raman activity, enhancing or inhibiting it.

Anharmonic force fields of naphthalene-h8 and naphthalene-d8.

The cubic and the quartic semidiagonal anharmonic force fields of naphthalene-h8 and -d8 are obtained using density functional theory (DFT) with the B9-71 functional and a triple-zeta plus double polarization (TZ2P) basis set. The fundamental frequencies computed by second-order vibrational perturbation theory are in very good agreement with the experimental data, with a mean absolute deviation (MAD) of 4 cm(-1) for C(10)H(8) and 6 cm(-1) for C(10)D(8). Some of the fundamental frequencies have been reassigned on the basis of the present results. Only CH stretchings seem to be significantly affected by Fermi resonances, with two shifts larger than 10 cm(-1). Calculated infrared harmonic intensities reproduce the experimental data within 15%, with the exception of CH stretchings affected by a larger error. Scale factors from C(10)H(8) have been tested by deriving the fundamental frequencies of C(10)D(8) from the theoretical harmonic ones. These fundamentals are in nice agreement with those obtained from the C(10)D(8) anharmonic force field. These results support the use of scale factors to calculate the vibration spectra of larger polycyclic aromatic hydrocarbons of great astrophysical interest.

Structure and Raman spectrum of clavulanic acid in aqueous solution.

The calculation of the vibrational Raman spectrum of enzyme-bound beta-lactamase inhibitors may be of help to understand the mechanisms responsible for bacterial drug resistance. Here, we present a study of the solvation structure and the vibrational properties of clavulanate, an important beta-lactamase inhibitor, in aqueous solution as obtained from full quantum and hybrid empirical/quantum molecular dynamics simulations at ambient conditions. The analysis of the vibrational density of states indicates that hybrid empirical/quantum mechanical simulations are able to properly describe the vibrational levels of clavulanate in solution. In addition, we propose a computationally efficient protocol to calculate the vibrational Raman effect for large solute molecules in water, which is able to faithfully reproduce the experimentally recorded clavulanate Raman spectrum and discloses the possibility to employ hybrid simulations to assign the experimental Raman spectra of inhibitors bound to beta-lactamases.

Deuterium isotope effects in A:T and A:U base pairs: a computational NMR study.

Recent measurements of trans-hydrogen bond deuterium isotope effects (DIEs) on 13C chemical shifts in nucleic acids (Vakonakis, I.; LiWang, A. C. J. Biomol. NMR 2004, 29, 65; J. Am. Chem. Soc. 2004, 126, 5688) have led to intriguing results: (i) the DIEs of A:T pairs in DNA are about 5 ppb smaller than those of A:U in RNA and (ii) A:T DIEs vary by as much as 13 ppb among the oligonucleotides. The first observation suggests that inter-base H-bonds in RNA may be stronger than those in DNA, while the second indicates that the conformation of the base pair modulates the transmission of the isotope effect across the hydrogen bond. In an effort at providing a rationale--so far unknown--for the observed DIEs in nucleic acids, density functional theory and hybrid Car-Parrinello/molecular mechanical calculations of DIEs on nucleosides and nucleotides in the gas phase and in aqueous solution have been performed. The calculations suggest that (i) the DIE in an isolated A:T base pair differs from that in an A:U base pair because of the changes in the magnetic properties caused by the replacement of a methyl group on passing from U to T, (ii) the DIEs depend crucially on the conformation of the base pairs, and (iii) the DIEs are strongly affected by magnetic and electrostatic interactions with the surrounding environment.

Can ortho-para transitions for water be observed?

The spectrum of water can be considered as the juxtaposition of the spectra of two molecules, with different total nuclear spin: ortho-H2O, and para-H2O. No transitions have ever been observed between the two different nuclear-spin isotopomers. The interconversion time is unknown and it is widely assumed that interconversion is forbidden without some other intervention. However, weak nuclear spin-rotation interaction occurs and can drive ortho to para transitions. Ab initio calculations show that the hyperfine nuclear spin-rotational coupling constants are about 30 kHz. These constants are used to explore the whole vibration-rotation spectrum with special emphasis on the coupling between nearby levels. Predictions are made for different spectral regions where the strongest transitions between ortho and para levels of water could be experimentally observed.