Comparative modeling and enzymatic affinity of novel haloacid dehalogenase from Bacillus megaterium strain BHS1 isolated from alkaline Blue Lake in Turkey.

This study presents the initial structural model of L-haloacid dehalogenase (DehLBHS1) from Bacillus megaterium BHS1, an alkalotolerant bacterium known for its ability to degrade halogenated environmental pollutants. The model provides insights into the structural features of DehLBHS1 and expands our understanding of the enzymatic mechanisms involved in the degradation of these hazardous pollutants. Key amino acid residues (Arg40, Phe59, Asn118, Asn176, and Trp178) in DehLBHS1 were identified to play critical roles in catalysis and molecular recognition of haloalkanoic acid, essential for efficient binding and transformation of haloalkanoic acid molecules. DehLBHS1 was modeled using I-TASSER, yielding a best TM-score of 0.986 and an RMSD of 0.53 Å. Validation of the model using PROCHECK revealed that 89.2% of the residues were located in the most favored region, providing confidence in its structural accuracy. Molecular docking simulations showed that the non-simulated DehLBHS1 preferred 2,2DCP over other substrates, forming one hydrogen bond with Arg40 and exhibiting a minimum energy of -2.5 kJ/mol. The simulated DehLBHS1 exhibited a minimum energy of -4.3 kJ/mol and formed four hydrogen bonds with Arg40, Asn176, Asp9, and Tyr11, further confirming the preference for 2,2DCP. Molecular dynamics simulations supported this preference, based on various metrics, including RMSD, RMSF, gyration, hydrogen bonding, and molecular distance. MM-PBSA calculations showed that the DehLBHS1-2,2-DCP complex had a markedly lower binding energy (-21.363 ± 1.26 kcal/mol) than the DehLBHS1-3CP complex (-14.327 ± 1.738 kcal/mol). This finding has important implications for the substrate specificity and catalytic function of DehLBHS1, particularly in the bioremediation of 2,2-DCP in contaminated alkaline environments. These results provide a detailed view of the molecular interactions between the enzyme and its substrate and may aid in the development of more efficient biocatalytic strategies for the degradation of halogenated compounds.Communicated by Ramaswamy H. Sarma.

Amlodipine downregulates gene expression that involved in the signaling pathways of coagulation process in COVID-19 patients: An observational clinical study.

The SARS-CoV-2 virus has the property of activating the coagulation process, which is responsible for producing thrombotic events which is considered as one of the most serious COVID-19 complications. Hypertension is a hazard factor for COVID-19 complications, and people who are treated with calcium entry blockers may halt the occurrence of thrombotic events. to evaluate the effect of amlodipine on some genes involved in the activation of the coagulation procedure in COVID-19 patients with hypertensive. observational, cross-sectional study. This study was carried out in the Department of Pharmacy at Al-Kut University College in Wasit, Iraq, in conjunction with Al Zahraa Hospital from June 2021 to March 2022. A total of 45 COVID-19 patients participated in this study who were grouped into as follows: Group I (n = 23) who had no previous history of hypertension and Group II (n = 22) who had previous hypertension and were treated with amlodipine. Expression of the calcium-sensing receptor (CaSR), coagulation factor V (F5), and methylenetetrahydrofolate dehydrogenase (NADP+ dependent) 1 Like (MTHFD1L) genes was determined. P values were calculated by Chi-square test for categorized facts and the Mann-Whitney test for incessant data. P ≤ 0.05 was considered statistically significant. Group II patients had significantly lower levels of CaSR, F5, and MTHFD1L gene expression compared with the corresponding levels in Group I patients. The expression level of MTHFD1L was elevated significantly in patients who had currently high blood pressure compared with normotensive patients in both the groups. Amlodipine is preferred in hypertensive patients who have COVID-19 because it attenuates the levels of gene expression that have an impact on the coagulation process.

Plateletcrit is a Useful Marker in the Quality of Life Assessment of Patients with Rheumatoid Arthritis: A Cross-Sectional Study from Erbil, Iraq.

Background: In patients with rheumatoid arthritis (RA), hematological indices and ratios have been reported to be related to the severity of illness, and thus could potentially be useful determinants of quality of life (QoL). Objective: To evaluate the association between hematological indices or ratios, which serve as biomarkers of disease activity, and the QoL of RA patients. Materials and Methods: This study was carried out in the Rizgary Teaching Hospital in the Kurdistan region of Iraq between December 01, 2021, and March 31, 2022. All female patients with a confirmed diagnosis of RA and aged ≥18 years were included. Data relating to the disease activity score (DAS-28), biochemical measurements of the profile, and hematological indices and ratios were assessed. The QoL of each patient was assessed using the Quality of Life-Rheumatoid Arthritis II (QoL-RA II) and the World Health Organization-Quality of Life (WHOQOL-BREF) scales. Results: A total of 81 participants were included, with a median disease duration of 9 years. The median values of the hematological indices were as follows: mean corpuscular volume, 80 fL; platelet count 282 × 103/mm3; mean platelet volume, 9.7 fL; neutrophil-to-lymphocyte ratio, 2.76; and platelet-to-lymphocyte ratio, 170.5. In six of the eight domains of the QoL-RA II scale, the median score was ≤5, indicating poor QoL. The transformed scores of WHOQOL-BREF domains were <50. Multivariate regression analysis showed significant inverse correlations between plateletcrit and the health domains. The area under the curve of the physical, psychological, and environmental domains was <0.5 at a cutoff value of plateletcrit of 0.25. Conclusions: In RA patients, hematological indices and ratios could serve as a QoL assessment tool, particularly plateletcrit, as higher plateletcrit (≥0.25) were found to negatively impact the physical health, psychological, and environmental domains.

Correlation of hematological indices and ratios derived from them with FIQR scores in fibromyalgia.

OBJECTIVES: To determine the hematological indices and ratios derived from them in patients with fibromyalgia and to correlate the scores of Fibromyalgia Impact Questionnaire Revised (FIQR) with the ratios. METHODS: This case control study was performed in the College of Pharmacy at Hawler Medical University in Erbil-Iraq, from November 2016 to June 2017, and it included 40 healthy subjects (Group I) and 150 newly diagnosed FM (Group II). The American College of Rheumatology -10 (ACR-10) diagnostic criteria were used in the diagnosis of FM. The scores of the Revised Fibromyalgia Questionnaire Impact (FIQR), and tender points were calculated, and the hematological indices and ratios were determined. RESULTS: Group II showed significantly higher mean values of hematological indices and the ratios of neutrophil to lymphocyte (NLR), derived neutrophil to lymphocyte (dNLR) and platelet to lymphocyte (PLR). Group II patients have a significant higher score of FIQR. A significant correlation between the total score of FIQR with the hematological ratios (F=4.143, R=0.355, R2=0.126, p=0.002) with a variability of 12.6%. CONCLUSION: We conclude that the hematological indices are significantly altered and they are significantly correlated with the total score of fibromyalgia impact questionnaire revised.

Saliva C-reactive protein as a biomarker of metabolic syndrome in diabetic patients.

BACKGROUND: Human C-reactive protein (CRP) has been used in the risk assessment of coronary events. Human saliva mirrors the body's health and well-being and is noninvasive, easy to collect, and ideal for third-world countries as well as for large patient screening. AIMS: This study aimed to screen the saliva CRP qualitatively in patients with diabetes (Type 1 and 2) taking in considerations, the diagnostic criteria of metabolic syndrome. SETTING AND DESIGN: Center for diabetes mellitus, prospective study. MATERIALS AND METHODS: A total number of 50 Type 2 diabetes (T2D) patients, 25 Type 1 diabetes (T1D) patients, and 25 healthy subjects were recruited from the center for diabetes mellitus. Each patient was assessed clinically, and the anthropometric measures, glycemic status, and lipid profiles were determined. Stimulated salivary flow rate and saliva CRP were determined. STATISTICAL ANALYSIS: All calculations analysis was made using Excel 2003 program for Windows. RESULTS: The results showed that the salivary flow rate in T1D was less than healthy subjects and T2D and CRP was found positive (6 mg/L) in 36% and 56% of patients with T1D and T2D, respectively. Saliva CRP was found to be related to the anthropometric measurement, blood pressure, and glycemic control. CONCLUSIONS: We conclude that saliva CRP may be used as a biomarker for metabolic syndrome and its value is obvious in T2D rather than in T1D.