J Chem Inf Model. 2023 Oct 8. doi: 10.1021/acs.jcim.3c01153. Online ahead of print.
ABSTRACT
AmberTools is a free and open-source collection of programs used to set up, run, and analyze molecular simulations. The newer features contained within AmberTools23 are briefly described in this Application note.
PMID:37805934 | DOI:10.1021/acs.jcim.3c01153
World J Surg. 2023 Oct 8. doi: 10.1007/s00268-023-07207-x. Online ahead of print.
ABSTRACT
OBJECTIVES: Ultrasound tends to present very high sensitivity but relatively low specificity and positive predictive value (PPV), which would result in unnecessary breast biopsies. The purpose of this study is to analyze the diagnostic performance of computer-aided diagnosis (CAD) (S-Detect) system in differentiating breast lesions and reducing unnecessary biopsies in non-university hospitals in less-developed regions of China.
METHODS: The study was a prospective multicenter study from 8 hospitals. The ultrasound images, and cine, CAD analysis, and BI-RADS were recorded. The accuracy, sensitivity, specificity, PPV, negative predictive value (NPV), and area under the curve (AUC) were analyzed and compared between CAD and radiologists. The Youden Index (YI) was used to determine optimal cut-off for the number of planes to downgrade.
RESULTS: A total of 491 breast lesions were included in the study. Less-experienced radiologists combined CAD was superior to less-experienced radiologists alone in AUC (0.878 vs 0.712, p < 0.001), and specificity (81.3% vs 44.6%, p < 0.001). There was no statistical difference in AUC (0.891 vs 0.878, p = 0.346), and specificity (82.3% vs 81.3%, p = 0.791) between experienced radiologists and less-experienced radiologists combined CAD. With CAD assistance, the biopsy rate of less-experienced radiologists was significantly decreased (100.0% vs 25.6%, p < 0.001), and malignant rate of biopsy was significantly increased (15.0% vs 43.9%, p < 0.001).
CONCLUSIONS: CAD system can be an effective auxiliary tool in differentiating breast lesions and reducing unnecessary biopsies for radiologists from non-university hospitals in less-developed regions of China.
PMID:37805926 | DOI:10.1007/s00268-023-07207-x
Georgian Med News. 2023 Jul-Aug;(340-341):264-269.
ABSTRACT
It is essential to study disorders of the immune system in chronic encephalopathies of various genesis, considering that the mechanisms of brain damage remain unknown in their molecular basis. Among numerous inflammatory mediators, cytokines are particular in regulating immunological interactions. Many factors, including the genetic ones, determine these pro-inflammatory proteins’ activity. The aim of study was to study the prevalence of IL1β C3953T gene polymorphism and TNFα G308A gene polymorphism in patients with chronic traumatic encephalopathy (CTE), microvascular ischemic disease of the brain (or cerebral small vessel disease, (SVD)), chronic alcohol-induced encephalopathy (AIE) and postinfectious encephalopathy (PIE), and to evaluate the impact of a particular genotype presence on the occurrence and/or progression of encephalopathy. The molecular genetic study of polymorphic variants – C3953T of the IL1β gene and G308A of the TNFα gene was applied for 96 patients with encephalopathies of various genesis (CTE n=26, CAIE n=26, SVD n=18, and PIE n=26). The patients were undergoing treatment in the neurological departments of the Communal Non-commercial Enterprise “Ternopil Regional Clinical Psychoneurological Hospital” of Ternopil Regional Council (Ternopil, Ukraine) during 2021-2022. The control group consisted of 12 healthy persons, who were representative in terms of age and sex. Statistical processing of the results was carried out using the STATISTICA 10.0 software package. The frequency distribution analysis of the genotypes of the polymorphic variant C3953T of the IL1β gene and G308A of the TNFα gene in patients with CTE, SVD, CAIE, and PIE compared to individuals of the control group was performed. The statistically significant differences were found only in patients with PIE: 26.92% vs. 83.33% – carriers of the C/ C genotype, 61.54% versus 16.67% – carriers of the C/T genotype and 11.54% versus 0% – carriers of the T/T genotype and 53.85% versus 91.67% – carriers of the G/G genotype, 46 .15% versus 8.33% – carriers of the G/A genotype and 0.0% versus 0.0% – carriers of the A/A genotype, respectively. In addition, in the group of patients with PIE, the distribution of genotype frequencies of the polymorphic variant C3953T of the IL1β gene probably differed from the data of patients with CTE, SVD, and PIE (χ2=28.64; p<0.001), and in the group of patients with CAIE, the distribution of genotype frequencies of the polymorphic variant G308A of the TNFα gene probably differed from the data of patients with SVD and PIE (χ2=24.91; p=0.002). Analyzing the odds ratio and its confidence interval for the genotypes of polymorphic variants C3953T of the IL1β gene and G308A of the TNFα gene in patients with CTE, SVD, CAIE, and PIE, it was established that the presence of the C/T genotype of the IL1β gene increases the risk of encephalopathy in patients with PIE by 8.0 times, and the presence of the G/A genotype of the TNFα gene increases the risk of encephalopathy in patients with PIE by 9.4 times. For the first time in the Ukrainian population, an analysis of the frequency distribution of the genotypes of the polymorphic variant C3953T of the IL1β gene and G308A of the TNFα gene in patients with chronic encephalopathies of various genesis was performed. Statistically, significant differences were found only in patients with PIE compared to healthy individuals. At the same time, the presence of the C/T genotype of the IL1β gene increases the risk of the occurrence and/or progression of PIE by 8.0 times, and the presence of the G/A genotype of the TNFα gene by 9.4 times, which indicates the feasibility of including the corresponding single-nucleotide polymorphisms in the genetic panel of the study patients with PIE.
PMID:37805909
Georgian Med News. 2023 Jul-Aug;(340-341):254-258.
ABSTRACT
The objective of study was to investigate the association between the Gln27Glu polymorphism in the β2-АR gene and body mass index in patients with bronchial asthma with regard to the age of onset. Study included 553 patients with bronchial asthma (BA) and 95 apparently healthy individuals with no individual and family history of asthma symptoms. All of them had previously signed an informed consent form for study participation. The patients were divided into 2 clinical groups depending on the age of BA onset. Group I included 282 patients with late-onset asthma (late-onset asthma phenotype), and Group II included 271 patients with early-onset asthma (early-onset asthma phenotype). There was no significant difference in gender, age, severity, or control level between the groups (р>0.05). BA diagnosis and BA severity were determined according to the GINA recommendations-2016 and its later version. Obesity was diagnosed in accordance with the Order of the Ministry of Health of Ukraine № 574 dated 05.08.2009 and the WHO recommendations (1999), the European Association for the Study of Obesity (EASO, 2016). The Gln27Glu polymorphism in the β2-АR gene (rs1042714) was determined using polymerase chain reaction-restriction fragment length polymorphism analysis. The obtained results were statistically analyzed using SPSS-17 program. No significant difference was established in the distribution of alleles and genotypes for the Gln27Glu polymorphism in the β2-adrenergic receptor gene depending on body mass index (BMI), p=0.1. Obesity relative risk estimation showed a statistically significant correlation related to the dominant (p=0.03) and additive (p=0.04) models of inheritance. The risk of obesity in minor allele carriers (Glu/Glu+Gln/Glu) was 1.75 times higher than that in the major allele homozygotes (р=0.03). No association was observed between the Gln27Glu polymorphism in the β2-AR gene and obesity risk in patients with early-onset bronchial asthma in any model of inheritance. Obesity relative risk estimation in late-onset BA patients showed a statistically significant correlation related to the dominant (p=0.03) and additive (p = 0.001) models of inheritance. The minor allele carriers (Gln/Glu and Glu/Glu genotypes) with late-onset BA had a 1.95 times higher risk of obesity in the dominant model and 1.65 times higher risk of obesity in the additive model vs. the major allele homozygotes. The obtained data indicated that the minor allele carriers of the Gln27Glu polymorphism in the β2-АR gene (both homozygotes and heterozygotes) with late-onset BA had a higher risk of obesity.
PMID:37805907
Georgian Med News. 2023 Jul-Aug;(340-341):212-216.
ABSTRACT
Breast cancer is a heterogeneous disease with a variable clinical course, morphological and clinical features. In clinical observation, we attempted to study the correlation between clinical characteristics of breast cancer patients and plasma miRNA-497 concentration as a possible pathogenic molecular disease factor and a diagnostic indicator. It was established that miRNA-497 levels were significantly higher in the plasma of premenopausal compared to menopausal women, while the opposite is true for healthy women. We did not find a link between miRNA-497 levels and tumor size and clinical stage, though a weak positive correlation between miRNA-497 levels and the N0-N3 stage was noted, with a pronounced increase at the N3 stage, which was reliable in the group of patients after APCT. miRNA-497 levels after the first and second courses of NPCT did not differ statistically significant. There was no correlation between miRNA-497 concentration and the molecular subtype of breast cancer, and the difference between patients with HER2+ type and the triple-negative type was not convincing due to the small patient sample size. Also, no connection was found between the analyzed miRNA-497 levels and follow-up results, and positive initial results require additional research and analysis. In conclusion, analysis of miRNA-497 levels can be useful in the study of the molecular type and stage of breast cancer. Prospects for further research are in analyzing this indicator in a larger sample of breast cancer patients, obtaining remote follow-up results, and comparison with other types of miRNA.
PMID:37805900
Georgian Med News. 2023 Jul-Aug;(340-341):198-204.
ABSTRACT
The purpose of the article is to identify the correlation between the right to health care and the right to housing in medical and enforcement practices in terms of the COVID-19 pandemic. The materials of the research were the legislation of the EU, Georgia, Ukraine, as well as information from World Health Organization, the World Bank, the media, and statistical data related to the COVID-19 pandemic. Dialectical, axiological, statistical, comparative and legal methods were applied during the research. Having studied the experience of Georgia, Ukraine and the EU countries allowed us to conclude that individual self-isolation in the housing is a necessary preventive tool in the fight against the COVID-19 pandemic. The essence of self-isolation in terms of COVID-19 pandemic has been determined; its legal regimes have been singled out. It has been concluded that the self-isolation of a person in a dwelling (individual self-isolation) led to the emergence of a phenomenon in the form of a correlation between the right to health protection and the right to housing. In fact, there is a situation when the maintenance of public health has become possible, in particular, due to the self-isolation of a person in a dwelling.
PMID:37805898
Georgian Med News. 2023 Jul-Aug;(340-341):159-164.
ABSTRACT
Systemic lupus erythematosus (SLE) is a chronic autoimmune disease that affects almost all internal organs, among which circulatory system organs (CSO) lesions are not only among the most common but also at the top of the list of causes of mortality. The tactics of treatment of patients with SLE without and in combination with CSO lesions are fundamentally different, and therefore, improving diagnostic methods will help to enhance the effectiveness of the management of this category of patients. The aim of the study – to determine the diagnostic value of laboratory markers of syntropic lesions of the circulatory system organs in patients with systemic lupus erythematosus. The research included 125 patients with SLE with CSO lesions, among whom the vast majority were young women. Patients were stratified according to syntropy. Syntropic lesions were those whose frequency significantly increased with increasing severity of SLE: retinal angiopathy, capillaritis, Raynaud’s syndrome, livedo reticularis, atherosclerosis, mitral valve insufficiency, mitral valve thickening, pericardial effusion, pulmonary hypertension, myocarditis, endocarditis, symptomatic arterial hypertension, and vein thrombosis. During the study, the diagnostic value of individual laboratory markers and their constellations in terms of sensitivity, specificity, and accuracy in patients with SLE with syntropic lesions of CSO was determined step by step, and the one with the highest diagnostic value for the diagnosis of these lesions was chosen. The difference was considered statistically significant if p<0.050. The association coefficient and the contingent coefficient were used to determine the closeness of the relationship between the marker and the syntropic lesion. The relationship was considered confirmed if the association coefficient was ≥ 0.50 or the contingent coefficient was ≥ 0.30. We studied the diagnostic value of individual laboratory markers and their constellations in terms of sensitivity, specificity, and accuracy in patients with SLE with syntropic CSO lesions. It was found that the best diagnostic value for the diagnosis of retinal angiopathy is the constellation of ↑ LDL + ↑ IA + ↑ anti-ds DNA + ↑ ANA; capillaritis – ↑ β-globulins + ↑ IA + ↑ anti-ds DNA + ↑ antiphospholipid antibodies Ig M + ↑ anti-Sm + ↓ C4; Raynaud’s syndrome – a separate marker ↓ C3; livedo reticularis – ↑ ESR + ↑ small CIC + ↑ anti-ds DNA + ↑ anti-Sm; atherosclerosis – ↓ hemoglobin + ↑ LDL + ↑ ANA + ↓ C4; mitral valve insufficiency – ↑ ESR + ↑ anti-ds DNA + ↑ ANA + ↑ antiphospholipid antibodies Ig M; mitral valve stenosis – ↑ ESR+↑ LDL + ↑ small CK + ↑ ANA; pericardial effusion – erythropenia + ↑ C-RP + ↑ lupus anticoagulant; pulmonary hypertension – hypercholesterolemia + ↑ LDL + ↑ anti-ds DNA + ↑ ANA; myocarditis – an individual marker ↓ C4; endocarditis – ↑ ESR + ↑ total fibrinogen + ↑ γ-globulins + hypercholesterolemia + ↑ anti-Sm; symptomatic arterial hypertension – ↑ LDL + ↑ anti-ds DNA + ↑ ANA + ↑ anti-SSA (Ro); vein thrombosis – erythropenia + ↓ hemoglobin + ↑ LDL + ↑ ANA. For each syntropic lesion in patients with systemic lupus erythematosus, an individual laboratory marker or constellations have been identified that having the best diagnostic value for the diagnosis of these lesions.
PMID:37805891
Georgian Med News. 2023 Jul-Aug;(340-341):131-135.
ABSTRACT
Aim – improving the effectiveness of complex treatment of patients with maxillomandibular anomalies and disorders of the architectonics of the vestibule of the mouth. We conducted clinical, X-ray methods and cytomorphometric, rheographic examination of the oral mucosa of 30 patients 15-17-years old with acquired maxillomandibular anomalies and disorders of the architectonics of the vestibule of the mouth (buccal frenum) and 15 relatively healthy children – norm group. The patients of I group had surgical correction of buccal frenum, where the surgical wound was healing by secondary tension. The patients of II group had proposed surgical correction of buccal frenum, where the surgical wound was healing by primary tension Patients were prescribed chlorhexidine-denta and a preparation based on hyaluronic acid (Gengigel, Italy) in the postoperative period. Statistical processing of the results was performed using a personal computer using the software package Statistica 12.0. Data distribution was assessed using the Kolmogorov-Smirnov test of normality. Mean values and standard errors were calculated for continuous variables. Correlation between parameters was analyzed using Spearman’s correlation coefficient and tested for significance. Significance was set at p<0.05. Clinical studies have shown that all patients have anomalies of buccal frenum fixationin the area of the canines and premolars. The results of cytomorphometric and rheographic studies indicated a deficiency of blood supply in these areas. The results of clinical and laboratory examination showed the advantage of the proposed treatment plan. Long-term results indicate the formation of a normorthophic scar, the absence of recurrences and recessions of the gums in the area of projections of the buccal frenum, the normalization of clinical and laboratory parameters. The obtained data in ІІ group significantly differ from those in І group (p <0.05). Surgical correction of disorders of the architectonics of the vestibule of the mouth is an important and necessary stage of complex treatment of patients with maxillomandibular anomalies and disorders of the architectonics of the vestibule of the mouth. We can achieve the desired therapeutic effect in the treatment of such patients and prevent relapses only by eliminating the etiological factor. The use of preparations based on hyaluronic acid in the postoperative period stimulates reparative processes in the operated area and contributes to the formation of a normotrophic scar. Plastic of buccal frenulum is a prevention of abnormal position of premolars and gum recession in the area of canines and premolars. It is important for preventive dentistry.
PMID:37805886
Georgian Med News. 2023 Jul-Aug;(340-341):107-112.
ABSTRACT
Remineralizing agents such as fluoride and hydroxyapatite (HA) (Ca5 (po4)3OH) are well-known treatment choices for incipient enamel lesions. Hydroxyapatite has been newly presented to return the color of such enamel lesions. The purpose of this prospective in vitro study was to compare commercial sodium fluoride paste to hydroxyapatite paste (HA) made from chicken eggshells powder (CESP) in terms of how it affected the microhardness and color of the enamel surface of artificially demineralized permanent teeth. Fifty healthy maxillary premolars were gathered, decoronated, and the crowns were placed in acrylic moulds with the buccal enamel surfaces exposed. Baseline microhardness evaluation was done for the baseline group, while the colour assessment was done at baseline to three treatment groups. Then specimens were randomly divided into the following five groups (n = 10) based on the treatment of enamel surface: Group 1: Baseline group; Group 2: Acid group demineralized only; Group 3: demineralized followed by the application of hydroxyapatite paste (HA); Group 4: demineralized followed by the application of sodium fluoride toothpaste (Naf); and Group 5: demineralized followed by application of combination treatments (HA paste at morning and Naf paste at evening. The specimens were stored in deionized water at room temperature during treatments, after one week they were subjected to a Vickers microhardness test, and colour assessment to three treatment groups after treatment. One‑way ANOVA and Tukey’s post hoc multiple comparison tests were used for statistical analysis (P < 0.05). After artificial demineralization, the enamel’s surface microhardness was greatly reduced, and after management, it dramatically increased. The combination group had the greatest mean microhardness value when compared to the HA paste group and the Naf paste group. Statistically, there was no significant variance in microhardness values among the Naf paste and HA paste groups. Hydroxyapatite sourced from chicken eggshell was as effective as Naf paste in remineralizing and restoring the lost microhardness of artificially demineralized enamel, hydroxyapatite paste changed tooth color, while sodium fluoride paste, a combination group neither changed nor masked color of early caries lesion.
PMID:37805883
Georgian Med News. 2023 Jul-Aug;(340-341):76-80.
ABSTRACT
The study aimed to analyse the adverse drug reactions report form data received by the State Expert Center of the Ministry of Health of Ukraine from healthcare professionals in the Lviv region in 2022. Regarding specific types of medicines, the ones with proven cause-and-effect relationships that caused the highest frequency of adverse drug reactions incidents were chemotherapeutic agents (35.5%), medicines affecting the cardiovascular system (20.3%), and non-steroidal anti-inflammatory drugs (8%). Within the penicillin class, amoxicillin potentiated by clavulanate (67%) and amoxicillin (29%) were the dominant drugs showing the highest incidence rate of adverse reactions. Among cephalosporins, ceftriaxone (46%) and cefixime (15%) were found to take the lead in terms of adverse reaction frequency. The highest proportion among all adverse drug reactions caused by penicillins and cephalosporins was attributed to allergic reactions. To confirm or rule out immediate or delayed type allergies in patients, as well as in patients with a history of immediate-type allergic reactions to β-lactams and planned administration of another β-lactam, it is necessary to conduct skin testing (skin prick test, or, in the case of parenteral administration, intradermal test) with the planned β-lactam antibiotic. The second highest proportion of induced adverse drug reactions was attributed to drugs affecting the cardiovascular system (20.3%). The leading medications in the angiotensin-converting enzyme inhibitors category were enalapril (47%) and the combination of lisinopril with hydrochlorothiazide (24%). In the angiotensin II receptor blockers category of medications, valsartan (30%) and telmisartan-hydrochlorothiazide combination (20%) ranked highest. In the category of CCB drugs, amlodipine (66%) and nifedipine (20%) held the leading positions. among angiotensin-converting enzyme inhibitors, enalapril caused the most prevalent and predicted adverse reaction, that of cough, affecting 10.5% of patients, whereas, with the combination therapy of lisinopril and hydrochlorothiazide, the cough was observed in only 5.2% of patients. Angiotensin II receptor blockers have a better safety profile, particularly concerning cough. Analysis of adverse drug reactions reports for angiotensin II receptor blockers showed no cases of cough with valsartan and telmisartan-hydrochlorothiazide combination. Among calcium channel blocker medications, amlodipine emerged to rank highest, causing one of the predicted adverse drug reactions, that of lower extremity oedema in 64% of patients. The second position was taken by the combination of amlodipine with valsartan, which showed a statistically significant reduction of 14.3% (p≤0.05) in the incidence of oedema. Using amlodipine at a dose of 5 mg in combination with sartan medicines as angiotensin receptor blockers is an effective therapeutic alternative not only for enhancing blood pressure control in hypertensive patients but also for improving the safety profile of amlodipine. Among all the non-steroidal anti-inflammatory drugs prescribed to patients in the Lviv region in 2022, the highest number of adverse reactions was associated with the administration of diclofenac, ibuprofen, paracetamol, and nimesulide, causing adverse drug reactions in 22%, 19%, 17%, and 10% of cases, respectively. The most common systemic manifestations of adverse reactions with these non-steroidal anti-inflammatory drugs were allergic reactions (63.4%) and gastrointestinal disorders (26.8%). From an evidence-based medicine perspective, the most justified approach for primary and secondary prevention of gastrointestinal complications is the use of proton pump inhibitors.
PMID:37805878
