Identification of SARS-CoV-2 surface therapeutic targets and drugs using molecular modeling methods for inhibition of the virus entry.

Although COVID-19 emerged as a major concern to public health around the world, no licensed medication has been found as of yet to efficiently stop the virus spread and treat the infection. The SARS-CoV-2 entry into the host cell is driven by the direct interaction of the S1 domain with the ACE-2 receptor followed by conformational changes in the S2 domain, as a result of which fusion peptide is inserted into the target cell membrane, and the fusion process is mediated by the specific interactions between the heptad repeats 1 and 2 (HR1 and HR2) that form the six-helical bundle. Since blocking this interaction between HRs stops virus fusion and prevents its subsequent replication, the HRs inhibitors can be used as anti-COVID drugs. The initial drug selection is based on existing molecular databases to screen for molecules that may have a therapeutic effect on coronavirus. Based on these premises, we chose two approved drugs to investigate their interactions with the HRs (based on docking methods). To this end, molecular dynamics simulations and molecular docking were carried out to investigate the changes in the structure of the SARS-CoV-2 spike protein. Our results revealed, cefpiramide has the highest affinity to S protein, thereby revealing its potential to become an anti-COVID-19 clinical medicine. Therefore, this study offers new ways to re-use existing drugs to combat SARS-CoV-2 infection.

Non-communicable diseases in the southwest of Iran: profile and baseline data from the Shahrekord PERSIAN Cohort Study.

BACKGROUND: Critical inter-provincial differences within Iran in the pattern of non-communicable diseases (NCDs) and difficulties inherent to identifying prevention methods to reduce mortality from NCDs have challenged the implementation of the provincial health system plan. The Shahrekord Cohort Study (SCS) was designed to address these gaps in Chaharmahal and Bakhtiari, a province of high altitude in the southwest of Iran, characterized by its large Bakhtiari population, along with Fars and Turk ethnicity groups. METHODS: This ongoing cohort, a prospective, large-scale longitudinal study, includes a unique, rich biobank and was conducted for the first time in Chaharmahal and Bakhtiari Province in Iran. SCS is a part of the PERSIAN (Prospective Epidemiological Research Studies in IrAN) cohort. The study began in 2015, recruited 10075 participants (52.8% female, 47.2% male) from both urban (n=7034) and rural (n=3041) areas, and participants will be annually followed up for at least 15 years. A cross-sectional analysis was conducted using baseline data from the SCS, using descriptive statistics and logistic regression. Data analysis was performed using Stata software. RESULTS: The prevalence of NCDs was 9.8% for type 2 diabetes, 17.1% for hypertension, 11.6% for thyroid disease, 0.2% for multiple sclerosis and 5.7, 0.9 and 1.3% for ischemic heart disease, stroke and myocardial infarction, respectively. The prevalence of multimorbidity (≥2 NCDs) was higher in women (39.1%) than men (24.9%). The means (standard deviations) of age, BMI, systolic blood pressure and fasting blood glucose were 49.5 (9) years, 27.6 (4.6) kg/m2, 115.4 (17.3) mmHg and 96.7 (27.3) mg/dL, respectively. Logistic regression models showed that older age, female gender, living in an urban area, non-native ethnicity, high wealth index, unemployment, obesity, low physical activity, hypertriglyceridemia, high fasting blood sugar, alkaline urine pH and high systolic and diastolic blood pressure were associated with increased prevalence of NCDs. CONCLUSIONS: The SCS provides a platform for epidemiological studies that will be useful to better control NCDs in the southwest of Iran and to foster research collaboration. The SCS will be an essential resource for identifying NCD risk factors in this region and designing relevant public health interventions.

Simultaneous anaerobic decolorization/degradation of Reactive Black-5 azo dye and chromium(VI) removal by Bacillus cereus strain MS038EH followed by UV-C/H2O2 post-treatment for detoxification of biotransformed products.

The existence of synthetic dyes and heavy metals in textile wastewater is a serious problem. These compounds should be removed before discharge into the environment by an appropriate method. The present study was conducted for the characterization of efficient multi-functional strain Bacillus cereus MS038EH for the simultaneous removal of Reactive Black-5 and Chromium(VI). Maximum decolorization efficiency of 94.74% was achieved at pH 7, 35 °C, and 4% inoculum size for 900 mg/L of Reactive Black-5. Also, 94.10% efficiency was observed in the presence of 8 g/L of yeast extract as an optimum nitrogen source, while carbon sources had no significant effect on decolorization. It should be pointed out that the decolorization efficiency was decreased from 94 to 64% by increasing NaCl concentrations from 0 to 50 g/L, respectively. Bacillus cereus strain MS038EH could decolorize 94.31% of Reactive Black-5 (900 mg/L) and remove 87.31% of chromium(VI) (30 mg/L) within 36 h. Results of Gas chromatography-mass spectrometry and Fourier transform-infrared spectroscopy proved that Reactive Black-5 was cleaved into the lower molecular weight products without any azo bonds. However, the phyto-toxicity analysis showed that Reactive Black-5 was not toxic for Triticum aestivum and Maize, while biologically treated Reactive Black-5 was toxic for seeds. Therefore, ultraviolet-C/H2O2 was applied for the detoxification of biotransformed products. When ultraviolet-C/H2O2 was applied as post-treatment, the seeds were germinated completely. It is demonstrated that the application of ultraviolet-C/H2O2 after anaerobic treatment is effective for toxicity reduction of textile wastewater.

Decolorization mechanism, identification of an FMN-dependent NADH-azoreductase from a moderately halotolerant Staphylococcus sp. MEH038S, and toxicity assessment of biotransformed metabolites.

The application of halotolerant microorganisms capable of decolorizing is attractive. Decolorization mechanism, the effect of different parameters on the decolorization percentage, and toxicity analysis of Reactive Black 5 before and after decolorization were investigated in the present study. The decolorization percentage for live cells of Staphylococcus sp. strain MEH038S was more than dead cells, which demonstrated that Reactive Black 5 was decolorized through the degradation process. The results confirmed that an FMN-dependent NADH-azoreductase gene was responsible for the decolorization and then was identified as Staphylococcus sp. EFS01 azoreductase from a moderately halotolerant Staphylococcus strain for the first time. The maximal decolorization of 98.15% was observed at pH 6.5 and 35 ° C for 50 mg/L of Reactive Black 5. In addition, more than 90% decolorization was achieved with 5-40 g/L of NaCl. The results of Gas chromatography-mass spectrometry and Fourier transform infrared spectroscopy showed that Reactive Black 5 was broken to the lower molecular weight compounds without any chromophoric azo groups. Phytotoxicity and fish toxicity proved that the biotransformed metabolites of Reactive Black 5 degradation were more toxic than the original dye. The moderate halotolerant strain exhibited a remarkable decolorization capability and can be applied for textile wastewater treatment. PRACTITIONER POINTS: An azoreductase gene from a moderately halotolerant Staphylococcus was identified. More than 90% decolorization efficiency was observed under high-salt conditions. Biotransformed metabolites of RB5 degradation were identified. Toxicity analysis of biotransformed metabolites was investigated.

Simultaneous monitoring of SARS-CoV-2, bacteria, and fungi in indoor air of hospital: a study on Hajar Hospital in Shahrekord, Iran.

The novel SARS-CoV-2 outbreak was declared as pandemic by the World Health Organization (WHO) on March 11, 2020. Understanding the airborne route of SARS-CoV-2 transmission is essential for infection prevention and control. In this study, a total of 107 indoor air samples (45 SARS-CoV-2, 62 bacteria, and fungi) were collected from different wards of the Hajar Hospital in Shahrekord, Iran. Simultaneously, bacterial and fungal samples were also collected from the ambient air of hospital yard. Overall, 6 positive air samples were detected in the infectious 1 and infectious 2 wards, intensive care unit (ICU), computed tomography (CT) scan, respiratory patients' clinic, and personal protective equipment (PPE) room. Also, airborne bacteria and fungi were simultaneously detected in the various wards of the hospital with concentrations ranging from 14 to 106 CFU m-3 and 18 to 141 CFU m-3, respectively. The highest mean concentrations of bacteria and fungi were observed in respiratory patients' clinics and ICU wards, respectively. Significant correlation (p < 0.05) was found between airborne bacterial concentration and the presence of SARS-CoV-2, while no significant correlation was found between fungi concentration and the virus presence. This study provided an additional evidence about the presence of SARS-CoV-2 in the indoor air of a hospital that admitted COVID-19 patients. Moreover, it was revealed that the monitoring of microbial quality of indoor air in such hospitals is very important, especially during the COVID-19 pandemic, for controlling the nosocomial infections.

Clinical features, demographics, laboratory and imaging data of patients hospitalized with coronavirus disease 2019 (COVID-19) in Iran.

INTRODUCTION: The Coronavirus disease 2019 (COVID-19) outbreak is an increasing major global public health threat. Mortality rate varies across countries, therefore conducting studies on this disease in different countries is necessary, and will improve disease management worldwide. OBJECTIVE: This study aimed to investigate the COVID-19 disease course characteristics in Iran. METHODS: This is a retrospective study of 108 patients with confirmed COVID-19 from Feb 20 to June 20, 2020, at one Hospital in Iran. In summary, we obtained demographic data, clinical, laboratory, and chest CT findings of patients. The statistical analysis evaluated patients in two groups: recovered or died. RESULT: In brief, cough (70/108, 64.8%) and fever (69/108, 63.9%) were the most common symptoms. CT scan findings of patients with COVID-19 showed that bilateral lung involvement was more common in deceased patients than recovered ones (20/26, 76.9% vs. 30/70, 42.8%, p = 0.026). Laboratory findings of routine blood tests including Erythrocyte sedimentation rate (ESR), Fasting Blood Sugar (FBS), White Blood Cell (WBC), the number of platelets (PLTs) showed a significant difference between the two groups (p <0.05). There were no significant differences in age and gender between the two groups. CONCLUSION: In this study, we described the features of deceased and recovered patients with COVID-19. Our findings suggest that levels of FBS, ESR, WBC, and PLTs, also patterns of lung involvement, existence of underlying disease, respiratory rate, and oxygen saturation can be predictors of mortality risk. Further studies are proposed to investigate these characteristics in different populations.

Removal of Azithromycin from Aqueous Solution Using UV- Light Alone and UV Plus Persulfate (UV/Na2S2O8) Processes.

Azithromycin is among the broad-spectrum antibiotics that is widely available in various environmental systems and could have destructive effects on the ecosystem and human health due to its bacterial resistance. In this study, removal of azithromycin from wastewater using an advanced oxidation process of ultraviolet light with and without persulfate was investigated and effective parameters for the management of each of the processes were evaluated. The effect of different parameters including the concentration of Azithromycin antibiotic at levels 5, 15, 45 mgL-1; the concentration of persulfate at levels 1, 2, 4 mmol; pH at levels 5, 7, 9, contact time in 30, 60, 90 minute range of azithromycin removal was investigated. Ultraviolet light at a wavelength of 254 nanometers was used to irradiate the reactor. The results showed that azithromycin removal was significantly lower in the presence of ultraviolet radiation alone 58% with the removal efficiency than the case that ultraviolet radiation was used with sodium persulfate 98%. The best azithromycin removal conditions were obtained at the removal efficiency with the initial concentration of antibiotic 5 mgL-1, the concentration of persulfate 1mmol, and the contact time 30 min. and pH = 7. The rate of decrease in the concentration of residual azithromycin is increasing with increasing sodium persulfate concentration and decreasing the initial azithromycin concentration. This research can help to apply the integrated use of advanced oxidation processes to idealize decomposition-resistant compounds removal processes and to better understand the parameters affecting the removal.

Modeling of the relationship between the environmental air pollution, clinical risk factors, and hospital mortality due to myocardial infarction in Isfahan, Iran.

BACKGROUND: This study aimed to determine the relationship between the environmental factor, clinical risk factors, and individual variables with mortality due to acute myocardial infarction (MI) in Isfahan. MATERIALS AND METHODS: This cross-sectional study was performed between April 2012 and March 2013. The data on the patients' mortality due to MI in Isfahan were obtained from the MI National Registry. The international classification system (ICD10: I21-I22) was used to diagnose MI. The air quality indicators and environmental variables were used to measure the air pollution. Multilevel logistic regression in the Stata software was used to determine the factors associated with mortality in patients and odds ratios (ORs) were calculated. RESULTS: Six hundred eleven patients with MI were studied during 1-year. 444 (72.2%) patients were male and the rest were female. 4.7% of the patients died due to MI. The mean age at MI incidence was 62.2 ± 13 years. Of the air pollution parameters, PM10 had the maximum mean concentration (49.113 ppm), followed by NOX, NO, NO2, CO, SO2, and O3. The adjusted OR of mortality was derived 2.07 (95% CI: 1.5-2.85) for right bundle branch block, 1.5 (95% CI: 1.3-1.7) for ST-segment elevation MI, 1.84 (95% CI: 1.13-3) for age, 1.06 (95% CI: 1.01-1.20) for CO, 1.1 (95% CI: 1.03-1.30) for O3, and 1.04 (95% CI: 1.01-1.4) for SO2, all of which were considered as the risk factors of mortality. However, OR of mortality was 0.79 for precipitation (95% CI: 0.74-0.84) and 0.52 for angioplasty (95% CI: 0.4-0.68) were considered as protective factors of mortality. The individual characteristics including age, history of MI in the immediate family, hypertension, and diabetes were significantly associated with mortality from MI. The indices of air pollution including SO2, CO, O3, and environmental factors such as the precipitation and temperature were the determinants of mortality in patients with MI. CONCLUSION: With regards to the factors associated with mortality from MI reported in this study, air pollution and environmental factors, in addition to the risk factors and predictive factors, should be particularly addressed to control the mortality from MI.

Predictive Factors of Hospital Mortality Due to Myocardial Infarction: A Multilevel Analysis of Iran's National Data.

BACKGROUND: Regarding failure to establish the statistical presuppositions for analysis of the data by conventional approaches, hierarchical structure of the data as well as the effect of higher-level variables, this study was conducted to determine the factors independently associated with hospital mortality due to myocardial infarction (MI) in Iran using a multilevel analysis. METHODS: This study was a national, hospital-based, and cross-sectional study. In this study, the data of 20750 new MI patients between April, 2012 and March, 2013 in Iran were used. The hospital mortality due to MI was considered as the dependent variable. The demographic data, clinical and behavioral risk factors at the individual level and environmental data were gathered. Multilevel logistic regression models with Stata software were used to analyze the data. RESULTS: Within 1-year of study, the frequency (%) of hospital mortality within 30 days of admission was derived 2511 (12.1%) patients. The adjusted odds ratio (OR) of mortality with (95% confidence interval [CI]) was derived 2.07 (95% CI: 1.5-2.8) for right bundle branch block, 1.5 (95% CI: 1.3-1.7) for ST-segment elevation MI, 1.3 (95% CI: 1.1-1.4) for female gender, and 1.2 (95% CI: 1.1-1.3) for humidity, all of which were considered as risk factors of mortality. But, OR of mortality was 0.7 for precipitation (95% CI: 0.7-0.8) and 0.5 for angioplasty (95% CI: 0.4-0.6) were considered as protective factors of mortality. CONCLUSIONS: Individual risk factors had independent effects on the hospital mortality due to MI. Variables in the province level had no significant effect on the outcome of MI. Increasing access and quality to treatment could reduce the mortality due to MI.