Profile of health care workers infected with SARS-CoV-2 infection in a central district in Kerala with focus on infection control practices.

There were reports of severe acute respiratory syndrome coronavirus 2 infection cases among health-care workers from all around the world. We did a cross sectional study among 533 COVID19 affected health-care workers. About 87.43% of participants were involved in duties not directly related to COVID-19 management. About 19.6% contracted the disease from their colleagues. About 15% of the affected health-care workers had at least one comorbidity and diabetes mellitus was the most common (5%). 57% of participants presented with fever followed by body ache in 40%. Only 0.4% of the participants needed ventilator support during treatment. 36% of the participants reported household transmission from them. Adequate personal protective equipment (PPE) usage and functioning infection control committee in their hospital were reported by most of the participants. The study points towards the need of adequate PPE use in the nonCOVID settings and the need for periodical assessment of infection control practices.

COVID-19: Situation analysis in the district of Ernakulam.

Context: Corona Virus Disease 2019 (COVID-19) has become a pandemic causing millions of deaths and causing a devastating blow to the global economy. Like all other countries and territories, the Ernakulam district (Kerala, India) is affected by COVID-19. When the number of COVID-19 cases reported in the other states started coming down, the Ernakulam district continued to record a large number of cases. Aims: To analyse the situation of the COVID-19 pandemic in the district of Ernakulam, Kerala. Material and Methods: The authors were part of the COVID-19 surveillance unit of Ernakulam district, and hence, had access to the data collected. The available data were analysed in the following phases of the pandemic: First phase: From the reporting of the first case in Kerala in January to the reporting of the first case in the Ernakulam district. Second phase: Cases reported mostly in those with a travel history and their contacts to the period of community spread. Third phase: From the start of community spread. Results and Discussion: As of July 5, 2021, the Ernakulam district reported 3,60,345 cases of the COVID-19 infection with 1,317 deaths and the recovery rate being 96.45%. Despite factors like high human development index (HDI), access to the Internet and social media, access to affordable healthcare, etc., factors like high population density, airports, seaports, railway stations, container terminals, IT parks, major highways, tourist spots, beaches, large shopping malls, large floating population, a huge number of migrant labourers, a large proportion of the elderly population, high prevalence of non-communicable diseases, etc., are the some of the major challenges. The preparedness of the fight against COVID-19 included the training of all healthcare workers, ward level rapid response teams (RRT), upgradation of health facilities, district-level patient management system, provisions to manage biomedical waste, etc., The containment zone strategy is currently based on the local self-government area-wise weekly test positivity rate (TPR). The cluster containment is focused on the early identification of clusters. Currently, the Ernakulam district reports one of the highest numbers of COVID-19 cases in India. This is mainly because of the high number of tests (five to six times to national average) and targeted testing strategy. This is scientifically proven by the very low case fatality rate (0.35%), low-bed occupancy rate of the COVID treatment facilities and the latest seroprevalence study by Indian Council for Medical Research (ICMR). Conclusions: So far, the Ernakulam district could excel in its efforts to fight against COVID-19. But even now, when we are moving forward with the immunisation of the healthcare workers, front-line workers, elderly population, our main strategies to prevent COVID-19 remain the same-proper social distancing, hand hygiene, use of masks, avoiding unnecessary travels and gathering, early identification of cases and treatment.

Analyzing COVID-19 mortality in Ernakulam district of Kerala: A retrospective review of death reports.

Background: COVID19 pandemic caused considerable mortality and had a huge impact on the health system and the world economy. In this context, it is important to characterize the demographic and clinical features of the fatal cases and to have a basic understanding on the additional burden caused by COVID19 on the health care system. Methods: Mortality reports of 408 patients who were diagnosed with COVID-19 in Ernakulam district during the period of 28th March 2020 - the day which reported the first COVID19 death in the district- till 28 February 2021 were collected using a uniform reporting format prepared by the district COVID19 surveillance unit. Results: Out of the 408 fatal cases 260 (64%) were males. The mean age of the cases was 69 years (SD:12, IQR:16-102 years). 31% (n=124) of the patients were admitted to more than one facility for treatment before the death. The median duration between the documented date of onset of symptoms to death was 11 days (IQR:0-46). Mean duration between the onset of COVID19 suspected symptoms to the collection of samples for laboratory test was 3 days and the duration up to the admission to a treatment facility was 4.5 days. The median duration between the admission to a facility and death was 7 days (mean 10, SD:7) with a range 0 to 40 days. The mean duration of hospital stay was 10 days for females and 8.5 days for males. Most frequent symptom at presentation was breathlessness 50% (n=211), followed by fever 43% (n=179). 96% of the cases were reported to have any comorbidity and among those most common was Diabetes mellitus and stroke 60%, followed by Hypertension 54%. However, there was no significant difference in duration of hospital stay and survival period across age group, sex or number of comorbidities which may need further analysis. Conclusion: 6 out of 10 of the fatal cases were males and the mean age was 69 years, Though the mean age was similar for both sexes, median age was slightly higher for females. The proportion was found increasing as the age advanced. One third of the patients were admitted and treated at more than one facility and moreover 6 out of 10 utilized government facilities for treatment. Median duration of survival was 11 days while the median duration of hospital stay was 10 days. Symptomatology was found similar to cases reported worldwide. More than 9 out of 10 had reported at least one comorbidity and the most frequent comorbidities reported were Diabetes mellitus and Cerebrovascular accident. Most frequently observed combination was of a triad of Hypertension-Diabetes-Stroke. This data is of prime importance as Kerala is at an advanced level of epidemiological transition and demographic transition compared to other Indian states and emerging infections like COVI19 could be a double burden to the community.

Response of compacted bentonite to hyperalkalinity and thermal history.

The use of compacted bentonite around the high-level nuclear waste canister (HLW) inside the deep geological repository (DGR) ensures the prevention of entry of active radionuclides in the atmosphere due to its noteworthy large swelling ability. In the eventual repository, the waste canister has a high (100 °C-200 °C) temperature initially, and it reduces over a vast period, which induces a thermal history over the compacted bentonite layer. The cement/concrete layer is constructed as a bulkhead or in the vaults or to support the access of galleries between a buffer and the host rock, and it degrades over the period. The hyperalkaline fluid is created when it percolates through the cement/concrete layer and comes in contact with the compacted bentonite. The contact of hyperalkaline fluid to compacted bentonite induced with thermal history can hamper the swell pressure characteristic of the bentonite. Therefore to determine the combined effect of hyperalkalinity to the thermal history induced compacted bentonite, swell pressure testing has been conducted on two compacted Barmer bentonites (B1 and B2) specimens with an initial dry density of 1.5 Mg/m3, 1.75 Mg/m3, and 2.0 Mg/m3 and saturated with distilled water as well as with hyperalkaline cement water (W/C = 1 und pH = 12.5) and heated to 110 °C and 200 °C. When the specimens were saturated with hyperalkaline cement water, the swell pressure exerted by both bentonites was noticeably reduced compared to specimens saturated with distilled water. Nevertheless, the time taken to full saturation was longer than distilled water for samples saturated with hyperalkaline cement water. Also, the decrease in swell pressure was observed in the samples subjected to thermal history than samples, which were tested without inducing thermal history in both the cases of hyperalkaline cement water and distilled water. The microstructural observations through XRD, FESEM and EDX revealed the clogging of pores due to the presence of non-swelling minerals.

Nanosponge-based pediatric-controlled release dry suspension of Gabapentin for reconstitution.

CONTEXT: Gabapentin was selected to formulate oral controlled release dry suspension because of short biological half life of 5-7 h and low bioavailability (60%). Gabapentin is a bitter drug so an attempt was made to mask its taste. OBJECTIVE: To formulate and evaluate controlled release dry suspension for reconstitution to increase the bioavailability and to control bitter taste of drug. MATERIALS AND METHODS: Cyclodextrin based nanosponges were synthesized by previously reported melt method. The nanosponge-drug complexes were characterized by FTIR, DSC and PXRD as well as evaluated for taste and saturation solubility. The complexes were coated on Espheres by a suspension layering technique followed by coating with ethyl cellulose and Eudragit RS-100. A dry powder suspension for reconstitution of the microspheres was formulated and evaluated for taste, redispersibility, in vitro dissolution, sedimentation volume, leaching and pharmacokinetics. RESULTS AND DISCUSSION: The complexes showed partial entrapment of drug nanocavities. Significant decrease in solubility (25%) was observed in the complexes than pure drug in different media. The microspheres of nanosponge complexes showed desired controlled release profile for 12 h. Insignificant drug leaching was observed in reconstituted suspension during storage for 7 days at 45 °C/75% RH. Nanosponges effectively masked the taste of Gabapentin and the coating polymers provided controlled release of the drug and enhanced taste masking. The results of in vivo studies showed increase in bioavailability of controlled release suspension by 24.09% as compared to pure drug. CONCLUSION: The dry powder suspension loaded with microspheres of nanosponges complexes can be proposed as a suitable controlled release drug delivery for Gabapentin.

Spectrum of pediatric dermatological emergencies at a tertiary care hospital in India: a descriptive study.

BACKGROUND: Dermatological emergencies in children are not uncommon. Worldwide, limited studies have been done to study the spectrum of such emergencies. The aim of our study was to analyze the spectrum of dermatological emergencies in the pediatric age group. MATERIALS AND METHODS: Over a period of 18 months, ninety consecutive patients under 18 years of age presenting with cutaneous in addition to emergency disorders as assessed by the Nelson's severity scoring system were recruited. RESULTS: The most common emergency was primary cutaneous infections (40%), followed by adverse cutaneous drug reactions (13.33%). Staphylococcal scalded skin syndrome was the most frequent infection, and the most common adverse cutaneous drug reaction was Stevens-Johnson syndrome and toxic epidermal necrolysis. Other emergencies included purpura fulminans (12.22%), congenital dermatoses (11.11%), vasculitis (8.90%), angioedema (6.67%), collagen vascular diseases (2.22%), serum sickness (2.22%), post-varicella cerebellitis (1.11%), post-infected scabies glomerulonephritis (1.11%), and Langerhans cell histiocytosis (1.11%). These emergencies presented in equal numbers to the outpatient department of dermatology or pediatrics and to the emergency department. CONCLUSION: Our study recommends the use of standard scoring systems such as the Nelson's score to assess sick children. The appropriateness of this scale or other scales for the assessment of dermatological emergencies needs to be established. Over half of our cases were initially assessed by pediatricians and emergency personnel, highlighting the importance of spreading awareness about cutaneous emergencies and providing them with access to a dermatologist's services.

Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study.

Molecular hydrogen is known to form stable, "nonclassical" sigma complexes with transition metal centers that are stabilized by donor-acceptor interactions and electrostatics. In this computational study, we establish that strong H2 sorption sites can be obtained in metal-organic frameworks by incorporating open transition metal sites on the organic linkers. Using density functional theory and energy decomposition analysis, we investigate the nature and characteristics of the H2 interaction with models of exposed open metal binding sites {half-sandwich piano-stool shaped complexes of the form (Arene)ML(3- n)(H2)n [M=Cr, Mo, V(-), Mn(+); Arene = C6H5X (X=H, F, Cl, OCH3, NH2, CH3, CF3) or C6H3Y2X (Y=COOH, X=CF3, Cl; L=CO; n=1-3]}. The metal-H2 bond dissociation energy of the studied complexes is calculated to be between 48 and 84 kJ/mol, based on the introduction of arene substituents, changes to the metal core, and of charge-balancing ligands. Thus, design of the binding site controls the H2 binding affinity and could be potentially used to control the magnitude of the H2 interaction energy to achieve reversible sorption characteristics at ambient conditions. Energy decomposition analysis illuminates both the possibilities and present challenges associated with rational materials design.

Semiempirical double-hybrid density functional with improved description of long-range correlation.

The recently proposed new family of "double-hybrid" density functionals [Grimme, S. J. Chem. Phys. 2006, 124, 34108] replaces a fraction of the semi-local correlation energy by a non-local correlation energy expression that employs the Kohn-Sham orbitals in second-order many-body perturbation theory. These functionals have provided results of high accuracy over a wide range of properties but fail to accurately describe long-range van der Waals interactions. In this work, a distance-dependent scaling factor for the non-local correlation energy is introduced to address this problem, and two new double-hybrid density functionals are proposed. The new functionals are optimized with the finite cc-pVTZ basis on training sets of atomization energies and intermolecular interaction energies. They are compared against (scaled) second-order Møller-Plesset perturbation theories and popular density functionals including the hybrid-GGA functional B3-LYP and the first double-hybrid functional (B2-PLYP). Tests are performed on an extensive set including reaction energies, barrier heights, weakly interacting complexes, transition-metal systems, molecular geometries, and harmonic vibrational frequencies. Within the cc-pVTZ atomic orbital basis, we have demonstrated the ability to find a parametrization scheme which is simultaneously able to describe thermochemistry and weakly bound systems with a satisfactory degree of accuracy.

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.

An energy decomposition analysis (EDA) method is proposed to isolate physically relevant components of the total intermolecular interaction energies such as the contribution from interacting frozen monomer densities, the energy lowering due to polarization of the densities, and the further energy lowering due to charge-transfer effects. This method is conceptually similar to existing EDA methods such as Morokuma analysis but includes several important new features. The first is a fully self-consistent treatment of the energy lowering due to polarization, which is evaluated by a self-consistent field calculation in which the molecular orbital coefficients are constrained to be block-diagonal (absolutely localized) in the interacting molecules to prohibit charge transfer. The second new feature is the ability to separate forward and back-donation in the charge-transfer energy term using a perturbative approximation starting from the optimized block-diagonal reference. The newly proposed EDA method is used to understand the fundamental aspects of intermolecular interactions such as the degree of covalency in the hydrogen bonding in water and the contributions of forward and back-donation in synergic bonding in metal complexes. Additionally, it is demonstrated that this method can be used to identify the factors controlling the interaction of the molecular hydrogen with open metal centers in potential hydrogen storage materials and the interaction of methane with rhenium complexes.

Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules.

Coupled-cluster methods based on Brueckner orbitals are well known to resolve the problems of symmetry breaking and spin contamination that are often associated with Hartree-Fock orbitals. However, their computational cost is large enough to prevent application to large molecules. Here the authors present a simple approximation where the orbitals are optimized with the mean-field energy plus a correlation energy taken as the opposite-spin component of the second-order many-body correlation energy, scaled by an empirically chosen parameter (recommended as 1.2 for general applications). This "optimized second-order opposite-spin" (abbreviated as O2) method requires fourth-order computation on each orbital iteration. O2 is shown to yield predictions of structure and frequencies for closed-shell molecules that are very similar to scaled second-order Moller-Plesset methods. However, it yields substantial improvements for open-shell molecules, where problems with spin contamination and symmetry breaking are shown to be greatly reduced.

Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory.

The analytical gradient of the "scaled opposite spin" (SOS-) and "modified opposite spin" (MOS-) second-order Møller-Plesset perturbation theory (MP2) methods is derived and implemented. Both energy and the first derivative can be evaluated efficiently with a fourth-order scaling algorithm by using a combination of auxiliary basis expansions and Laplace transformation techniques as opposed to the traditional fifth-order approach of MP2. A statistical analysis of 178 small molecules suggests that the new gradient scheme provides geometries of MP2 quality, indicating the reliability of the method in general chemical applications. A more specific study of the group VI transition metal carbonyl complexes indicates that the new scheme improves the MP2 description relative to available experimental data and higher-order theories. The proposed gradient scheme thus endeavors to obtain improved structural features at reduced computational cost.

Advances in methods and algorithms in a modern quantum chemistry program package.

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions.

Intermolecular interactions between H2 and ligands, metals, and metal-ligand complexes determine the binding affinities of potential hydrogen storage materials (HSM), and thus their extent of potential for practical use. A brief survey of current activity on HSM is given. The key issue of binding strengths is examined from a basic perspective by surveying the distinct classes of interactions (dispersion, electrostatics, orbital interactions) in first a general way, and then in the context of calculated binding affinities for a range of model systems.

Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions.

Separate scaling of the same-spin and opposite spin contributions to the second-order Møller-Plesset energy can yield statistically improved performance for a variety of chemical problems. If only the opposite spin contribution is scaled, it is also possible to reduce the computational complexity from fifth order to fourth order in system size, with very little degradation of the results. However neither of these scaled MP2 energies recovers the full MP2 result for the dispersion energy of nonoverlapping systems. This deficiency is addressed in this work by using a distance-dependent scaling of the opposite spin correlation energy. The resulting method is compared against the previously proposed scaled MP2 methods on a range of problems involving both short and long-range interactions.

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.

A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Møller-Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite-spin second order energy (SOS-MP2), where MP2 is Møller-Plesset theory, yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the fifth order computational steps associated with MP2 theory, even without exploiting any spatial locality. A fourth order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given.