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Quantitative Structure-Activity Relationship (QSAR) Modelling of Indomethacin Derivatives Using Regression Analysis

Curr Med Chem. 2023 Oct 10. doi: 10.2174/0109298673245890231004152136. Online ahead of print.

ABSTRACT

BACKGROUND: Indomethacin is a non-steroidal anti-inflammatory drug (NSAID) used for medication to reduce fever, spondylitis, or shoulder pain. It mainly works by the inhibition of prostaglandins, the endogenous signaling molecules.

METHODS: Fifteen indomethacin derivatives have been analyzed in relation to their physicochemical and molecular properties. Two-dimensional (2D) structures of fifteen indomethacin derivatives were drawn using the ACD Lab Chem Sketch version. Most of the topological parameters, such as wiener index (W), mean wiener index (Wa), Balaban indices (J), Balaban centric index (BAC), and molecular connectivity (χ), were calculated by using E Dragon software. The most common molecular file formats accepted in E-Dragon software were SMILES notations created online by Babel software and 2D structures of various derivatives, which were converted into 3D optimized structures using online CORINA, provided by Molecular Networks GMBH. 3D structures of compounds were also drawn on Gauss View software for calculations of various density functional theory (DFT) based quantum chemical descriptors, such as total energy (TE), softness (S), hardness (η), chemical potential (μ), highest occupied molecular orbital energy (HOMO), and lowest unoccupied molecular orbital energy (LUMO). All species were fully optimized in the gas phase with a 6-31+G* basis set. The harmonic vibrational frequency calculations were used to confirm that the optimized structures were minima, as characterized by positive vibrational frequencies.

RESULTS: Combinations of various descriptors, such as D, ID, IOR, Log P, Mr, Mv, Mw, Pc, BAC, Pz, St, W, Wa, 0χ, 1χ, 2χ,3χ,4χ, 5χ, and Xeq have been found to be significant for modeling of activity. QSAR model no. 2: pIC50= -20.605 (±6.600) IOR – 0.747 (±0.454) I1 -5.083 (±3.478) Xeq + 51.647 optimized with empirical parameters with high statistical quality (R= 0.921, R2=0.848) was found to be the best model obtained.

CONCLUSION: The QSAR model obtained suggests that substituents with a lesser value of the index of refraction and less electronegative groups were favourable for the activity, whereas indomethacin derivatives with a CH2CH2NHCONH (CH2)3ONO2 group at R1 position were unfavourable for the activity. The results were critically discussed based on regression data and cross-validation techniques. Pogliani factor Q and the results of the LOO (leave-one-out) method confirmed the reliability and predictability of the proposed models that could be highly beneficial for the future designing of new analogues with higher potency.

PMID:37818563 | DOI:10.2174/0109298673245890231004152136

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Nevin Manimala Statistics

Investigation and analysis of oral health resources allocation status in Yunnan Province

Zhonghua Kou Qiang Yi Xue Za Zhi. 2023 Oct 9;58(10):1034-1040. doi: 10.3760/cma.j.cn112144-20230814-00075. Online ahead of print.

ABSTRACT

Objective: To investigate and analyze the allocation status of oral health resources in Yunnan Province at the end of the 13th Five-Year Plan, providing a scientific basis for the rational resource allocation and formulation regional oral health plan for government health administrative departments. Methods: With the method of general survey, a cross-sectional study was conducted to investigate the allocation of material and human resources of all kinds of stomatological medical institutions registered in the health administrative departments in Yunnan before January 1, 2020. The general situation of oral health resources was analyzed by descriptive statistical analysis. Results: There were 2 712 stomatological medical institutions in Yunnan, 634 public and 2 078 non-public included. The largest number was in Kunming (1 167) and the least in Diqing (19). There were 9 018 dental chairs in total, among which 2 584 in public and 6 434 in non-public. Kunming had the largest number of chairs (3 612) and Nujiang had the least (57). There were 702 oral and maxillofacial surgical beds, all of which were distributed in public. There were 15 148 stomatological personnel, including 3 667 in public and 11 481 in non-public. The average ratio of stomatologist to population was 1∶6 615. Dehong (1∶6 620) was close to this average level, while Kunming (1∶2 283) and Yuxi (1∶4 936) were lower than the average and the other 13 states (cities) were higher. The population ratio of licensed stomatologist was only 1∶9 110. The average ratio of stomatologist to nurses was 1∶0.94. Honghe (1∶1.05), Kunming (1∶1.00), Yuxi (1∶1.18) and Qujing (1∶0.94) was better than or reached the average level, while the other 13 states (cities) were lower than this average. And this ratio in public comprehensive medical institutions was only 1∶0.38. Conclusions: The distribution of oral health resources in Yunnan was unbalanced between public and non-public institutions and among states (cities), mainly distributed in economically developed states (cities) and non-public institutions. For the oral health in Yunnan Province, the workforce was insufficient and the structure was unreasonable, and the proportion of nurses was seriously insufficient in public comprehensive medical institutions.

PMID:37818539 | DOI:10.3760/cma.j.cn112144-20230814-00075

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Nevin Manimala Statistics

Comparative study of benign and malignant parotid gland tumors by infrared thermal imaging

Zhonghua Kou Qiang Yi Xue Za Zhi. 2023 Oct 9;58(10):1027-1033. doi: 10.3760/cma.j.cn112144-20230817-00089. Online ahead of print.

ABSTRACT

Objective: To analyze the temperature difference of benign and malignant parotid gland tumors in preoperative infrared thermography (IRT), and to provide the basis for predicting tumor properties. Methods: The clinical data of 98 patients with parotid gland tumor admitted to the Department of Oral and maxillofacial Surgery of the First Affiliated Hospital of Bengbu Medical College, from May 2021 to April 2023 were retrospectively analyzed. There were 61 males and 37 females, aged (51.1±16.0)years (10-86 years). In addition to routine examination, the temperature difference between the lesion site of parotid gland and the contralateral mirror area was measured by infrared thermal imager in all patients one day before surgery. The maximum diameter (dmax) and location of the tumor (deep or superficial lobe) were recorded according to preoperative clinical examination and imaging examinations such as CT and ultrasound. The patients were divided into three groups by tumor size: dmax≤2 cm, 2 cm<dmax≤4 cm, dmax>4 cm. The patients were also divided into different groups: deep lobe group and superficial lobe group (according to the tumor location), benign group and malignant group (according to postoperative pathological results). The relationship between temperature difference, pathology, size and location was analyzed. Results: There were 79 cases in the benign group and 19 cases in the malignant group. The temperature difference of the healthy and affected side in the malignant group [(1.73±0.21) ℃] was significantly higher than that in the benign group [(0.73±0.32) ℃] (t=16.70, P<0.001). There was no significant difference in temperature difference between the healthy and affected sides of tumors with different diameters (P>0.05). The temperature difference of healthy and affected side of tumor in superficial lobe [(0.97±0.50) ℃] was significantly higher than that in deep lobe [(0.67±0.44) ℃] (t=2.24, P=0.028). Conclusions: The difference of temperature difference between benign and malignant parotid gland tumors detected by IRT is statistically significant, which can be used to predict tumor properties, and has certain clinical application value.

PMID:37818538 | DOI:10.3760/cma.j.cn112144-20230817-00089

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A study on the arthroscopic temporomandibular joint disc reduction on the outcome of orthodontic patients with anterior disc displacement without reduction

Zhonghua Kou Qiang Yi Xue Za Zhi. 2023 Oct 9;58(10):996-1003. doi: 10.3760/cma.j.cn112144-20230728-00042. Online ahead of print.

ABSTRACT

Objective: To investigate the arthroscopic temporomandibular joint disc reduction on the outcome of orthodontic patients with anterior disc displacement without reduction. Methods: From January 2012 to December 2021, forty treated orthodontic patients with anterior disc displacement without reduction (unilateral/bilateral) and no obvious articular cartilage absorption were selected from Department of Orthodontics, Shanghai Ninth People’s Hospital, Shanghai Jiao Tong University School of Medicine. The patients were (17.5±3.8) years old (12-25 years old), including 8 males and 32 females. Twenty patients who had completed arthroscopic temporomandibular joint disc reduction were included in the control group, and twenty patients with untreated temporomandibular joint disc were included in the experimental group. Model measurement (including overjet, etc.), cephalometric analysis (including ANB angle, which was formed by subspinale, nasion and supramental, etc.) and temporomandibular joint magnetic resonance imaging (including measurement of the condyle height of the displacement sides) were used to compare the difference of two groups. Objective grading system was used to evaluate the efficacy of orthodontic treatment. Results: The overjet of the experimental group and the control group after orthodontic treatment was (2.19±0.76) and (1.92±0.94) mm, respectively. Both two groups achieved ideal overjet with no statistical difference (t=1.02, P=0.314). The ANB angle difference before and after treatment in the control group (-1.97°±2.87°) was greater than that in the experimental group (0.09°±1.82°), and the difference was statistically significant (t=2.72, P=0.010). The variation of condyle height before and after treatment was (0.30±1.11) mm in the experimental group and (0.82±1.25) mm in the control group, with no statistical significance (t=1.80, P=0.076). The post-treatment objective grading system scores of the experimental group and the control group were 21.00 (16.00, 24.00) and 21.00 (17.00, 25.00), respectively, which had no statistical difference (U=0.24, P=0.808). Conclusions: In orthodontic patients with anterior disc displacement without reduction and no obvious articular cartilage absorption, whether displaced discs are repositioned after arthroscopic surgery has no significant effect on the orthodontic treatment outcome.

PMID:37818534 | DOI:10.3760/cma.j.cn112144-20230728-00042

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Efficacy of Dr. SKS Hair Booster Serum in the Treatment of Female Pattern Alopecia in Patients With PCOS: An Open-Label, Non-randomized, Prospective Study

Cureus. 2023 Sep 9;15(9):e44941. doi: 10.7759/cureus.44941. eCollection 2023 Sep.

ABSTRACT

Background Many patients with polycystic ovary syndrome (PCOS) exhibit female pattern hair loss (FPHL). A more advanced, efficient, and suitable therapeutic approach is required to effectively manage FPHL in patients with PCOS. Aim Dr. SKS Hair Booster Serum is composed of copper, niacinamide, hyaluronic acid, thiamine, riboflavin, and biotin; each of these constituents has demonstrated individual efficacy in promoting hair growth and enhancing hair quality. We hereby assess the effectiveness of this novel hair formulation in treating FPHL in PCOS. Methods This was an open-label, non-randomized, multicenter, prospective, large study with a wide range of age groups. The study involving 1,000 females aged 25-50 years, diagnosed with PCOS and having complaints of FPHL with Ludwig grades I and II. Each patient received a monthly session of Dr. SKS Hair Booster Serum, with 1 mL of serum administered through injection into the superficial layer (dermis) of the scalp using a tiny infusion via an insulin syringe, mesotherapy, or via a derma roller/derma pen. All the patients were subjected to standard global photography, video microscopic assessment (vellus hair counts, terminal hair counts, and hair shaft diameter), and a subject self-assessment questionnaire at baseline and six months after the treatment. Results After six months of the treatment, the hair shaft diameter, terminal hair counts, and hair growth rate were significantly increased than baseline (p≤0.0001), and a significant reduction was noted in vellus hair counts than baseline measurement (p<0.00001). These findings are suggestive of improved hair regrowth after the treatment. No adverse events were recorded during the study. Statistically significant improvements were observed in hair parameters (overall hair fall rate, hair texture, hair volume, and scalp itching) after six months of treatment than baseline. Conclusion Dr. SKS Hair Booster Serum has been shown to be an effective treatment for FPHL in patients with PCOS. This study marks the first investigation into the use of Dr. SKS Hair Booster Serum in patients with PCOS.

PMID:37818523 | PMC:PMC10561348 | DOI:10.7759/cureus.44941

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Comparative Evaluation of the Effect of Six Different Low-Surface-Tension Vehicles on the Penetration of Modified Triple Antibiotic Paste in Dentinal Tubules: An In Vitro Study

Cureus. 2023 Sep 9;15(9):e44939. doi: 10.7759/cureus.44939. eCollection 2023 Sep.

ABSTRACT

Background Modified triple antibiotic paste (MTAP) helps in the elimination of microorganisms which is imperative for the success of endodontic therapy. The intracanal medicament powders must be mixed with vehicles for better handling and penetration in the root canals. The purpose of this study is to compare the effect of six low-surface-tension vehicles on the penetration of MTAP in dentinal tubules. Methodology The root apices of 60 single-rooted human mandibular premolars were resected to obtain 12mm length. After biomechanical preparation, intracanal medicaments were prepared by mixing with the six vehicles (Group 1- Bupivacaine, Group 2- Sodium ether lauryl sulfate, Group 3- Neosporin H, Group 4- Chlorhexidine gluconate, Group 5- Chitosan, and Group 6- Polyethylene glycol) with MTAP and Rhodamine B dye. Middle and apical transverse sections were scanned under a confocal laser scanning microscope. The data were statistically analyzed using the one-way ANOVA test and the level of significance was p<0.05. Results The maximum depth of penetration was seen in Group 2 (MTAP with sodium ether lauryl sulfate) followed by Group 5 (MTAP with chitosan), Group 4 (MTAP with chlorhexidine gluconate), Group 1 (MTAP with bupivacaine), and Group 6 (MTAP with polyethylene glycol), and the least penetration by Group 3 (MTAP with Neosporin H). The depth of penetration in the middle level was in the order of Group 2 followed by Group 4, Group 5, Group 3, Group 6, and Group 1. The depth of penetration in the apical level was in the order of Group 2 followed by Group 5, Group 1, Group 4, Group 6, and Group 3. The overall depth of penetration was significantly higher at the middle level than at the apical level. Conclusion Group sodium ether lauryl sulfate showed the maximum depth of penetration in both the middle and apical areas. The least depth of penetration in the middle area was seen in group bupivacaine and the apical area by group Neosporin H.

PMID:37818510 | PMC:PMC10561130 | DOI:10.7759/cureus.44939

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The Prevalence and Contributing Factors of Burnout Among Anesthesiologists and Intensive Care Unit Staff in Morocco: A Cross-Sectional Analysis

Cureus. 2023 Sep 9;15(9):e44956. doi: 10.7759/cureus.44956. eCollection 2023 Sep.

ABSTRACT

Introduction Burnout is a common issue in the medical field, particularly in specialties like anaesthesiology and intensive care. It carries significant personal and professional consequences for healthcare providers and can impact the relationship between caregivers and patients. Despite its seriousness, there’s been limited research on its causes in North Africa. In this study, our aim was straightforward: we wanted to find out how prevalent burnout is among Moroccan healthcare workers in anaesthesiology and intensive care and identify the main factors contributing to it. Methods To achieve this, we conducted a comprehensive multicenter cross-sectional study that included hospitals from different regions of Morocco. We focused on anesthesiologists and nurse anesthetists currently practicing in these settings. We measured burnout using the French version of the Maslach Burnout Inventory. Results We distributed 500 questionnaires and received and analyzed 396 of them, accounting for an 84% response rate. The results were striking: 48% of participants experienced high emotional exhaustion, 43.2% had a significant level of depersonalization, and 21% exhibited a low sense of personal accomplishment. When we looked at various factors, such as age, income, on-call duties, years of experience, and work location, our analysis showed statistically significant differences in all three dimensions of burnout. In our more complex multivariate analysis, we found that the risk factors for all three dimensions of burnout were practicing for 5 to 15 years and participating in on-call rotations. Surprisingly, practicing for over 25 years seemed to be a protective factor against all dimensions of burnout. Conclusion Our study clearly indicates that burnout is a shared issue among healthcare professionals in anaesthesiology and intensive care units in Morocco. Importantly, we’ve pinpointed specific risk factors that should be the foundation for a national strategy to prevent burnout in these critical healthcare sectors.

PMID:37818505 | PMC:PMC10561900 | DOI:10.7759/cureus.44956

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Causes and Recommendations for Fever in Sickle Cell Pediatric Patients in the Emergency Department: A Single-Center Study

Cureus. 2023 Sep 9;15(9):e44959. doi: 10.7759/cureus.44959. eCollection 2023 Sep.

ABSTRACT

Background Children with sickle cell disease (SCD) are prone to bacterial infections, culminating in life-threatening incidences. Early evaluation of children with SCD helps in effective management and support. Methodology A retrospective study was conducted using medical records for febrile episodes in SCD children ≤14 years of age who presented to the Emergency Department of King Abdulaziz University Hospital, Jeddah, Kingdom of Saudi Arabia from 2015 to 2018. A total of 304 episodes were encountered in the Emergency Department during this period. Results The clinical diagnosis included confirmed bacterial infection (4.5%), presumed bacterial infection (24.6%), and those without bacterial infection (57.5%). The incidence of bacteremia was found in 3.0% of the episodes and urinary tract infection in 1.5%. The most common isolates were Staphylococcus aureus, Streptococcus viridians, Salmonella species, and Escherichia coli. Overall, 52% of the febrile episodes resulted in hospitalization, of which 74% had at least one prior hospitalization. The hospitalization probability across the two sexes was statistically insignificant (p = 0.029). The likelihood of admission increased with age (p < 0.001) and temperature (p < 0.001). The study included 140 children with SCD who had at least one abdominal sonogram performed at our hospital between 2015 and 2018. There were changes in the radiographic appearance of the spleen in patients with SCD who were expected to undergo autosplenectomy between the ages of five and 17 years. Conclusions The study envisages the risk associated with febrile episodes and the prompt recovery of such patients through clinical confirmations. Parents should be aware and observant of the complications of infectious illnesses for speedy medical assistance.

PMID:37818503 | PMC:PMC10561955 | DOI:10.7759/cureus.44959

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The Effect of Sleep Quality and Mental Health on Academic Performance Among the Medical Students of King Abdulaziz University

Cureus. 2023 Sep 9;15(9):e44951. doi: 10.7759/cureus.44951. eCollection 2023 Sep.

ABSTRACT

BACKGROUND: Sleep quality has an important role in brain functioning and development. Affected sleep quality and mental health can negatively affect the academic performance of college students.

OBJECTIVE: To assess the effect of sleep quality and mental health on the academic performance of medical students at King Abdulaziz University, Jeddah, Saudi Arabia.

METHODS: We conducted a cross-sectional study among medical students at King Abdulaziz University. The dependent variable was the current grade point average (GPA). For the independent variables, two validated tools were used in the study: the Pittsburgh Sleep Quality Index (PSQI) for sleep assessment; and the Depression, Anxiety and Stress Scale (DASS-21) for mental health assessment.

RESULTS: A total of 382 responses were analyzed. The majority of students (86.6%) had GPAs greater than 3.75/5, while only 1% of the sample had a GPA lower than 2.75/5. The PSQI showed a median and interquartile range of (9, 6-11). Normal DASS-21 represented the majority as follows: depression at 67%, anxiety at 63.1%, and stress at 82.2%. In the statistical analyses, sleep quality, depression, anxiety, and stress were not statistically significant with the student’s GPA.

CONCLUSION: Low levels of sleep quality were found among medical students in our study. While sleep quality and mental health status did not show an effect on the GPA of the medical students, lower sleep quality was significantly correlated with increased scores of depression, anxiety, and stress. Our findings mandate interventions directed at improving sleep quality among medical students.

PMID:37818494 | PMC:PMC10561659 | DOI:10.7759/cureus.44951

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Length of intraabdominal measurement of bowel (LIMB)

Surg Open Sci. 2023 Sep 21;16:68-72. doi: 10.1016/j.sopen.2023.09.018. eCollection 2023 Dec.

ABSTRACT

BACKGROUND: Laparoscopic Roux-en-Y gastric bypass (RYGB) is one of the most commonly performed bariatric surgeries. The steep associated learning curve is dependent on the training facility, laparoscopic experience, and overall procedural volume. William Beaumont Army Medical Center (WBAMC) has been accredited as a bariatric center of excellence and trains resident surgeons in the performance of RYGB.

OBJECTIVE: This study aimed to investigate the accuracy and precision of a bariatric center of excellence’s training of surgical residents in terms of laparoscopic measurements of simulated small bowel. This will act as a surrogate for how well surgical residents learn to run the small bowel during bariatric procedures and how their accuracy and precision change over time in training.

SETTING: This study took place at William Beaumont Army Medical Center, a bariatric center of excellence and training institution.

METHODS: Participants included surgical residents from WBAMC. Participants used a laparoscopic trainer and two bowel graspers to measure both a collapsing garden hose (simulated bowel) and a nylon rope (control material) to 75 cm (cm) and 125 cm (cm), three times each, with recordings of time required to do so, actual distance measured, and technique used.

RESULTS: Fifteen residents participated in the study. Residents displayed accuracy of 21.6 %. 33%of residents were precise for the 75 cm measurement, and 53 % of residents were precise for the 125-cm measurement. PGY-4 residents were the most accurate while PGY-3 residents were the most precise. There were no statistical differences between junior (PGY 1-4) and senior residents (PGY 5-6) in accuracy or precision in the measurement of 75-cm or 125-cm. No statistical differences were found measuring the hose versus rope in accuracy nor precision. PGY-4 residents completed the task in the least amount of time while PGY-2 residents took the longest to complete each task.

CONCLUSIONS: In general, residents are neither precise nor accurate in measurements of simulated bowel lengths, and experience does not contribute to either. Time in residency correlates with laparoscopic speed but not with accuracy nor precision. Extrapolating this data to attending surgeons suggests that estimated lengths of small bowel that are ‘run’ or measured during laparoscopic cases are neither accurate nor precise. More investigation must be performed in this area.

PMID:37818460 | PMC:PMC10561113 | DOI:10.1016/j.sopen.2023.09.018