MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks.

Accurate computation of the gas adsorption properties of MOFs is usually bottlenecked by the DFT calculations required to generate partial atomic charges. Therefore, large virtual screenings of MOFs often use the QEq method which is rapid, but of limited accuracy. Recently, machine learning (ML) models have been trained to generate charges in much better agreement with DFT-derived charges compared to the QEq models. Previous ML charge models for MOFs have all used training sets with less than 3000 MOFs obtained from the CoRE MOF database, which has recently been shown to have high structural error rates. In this work, we developed a graph attention network model for predicting DFT-derived charges in MOFs where the model was developed with the ARC-MOF database that contains 279,632 MOFs and over 40 million charges. This model, which we call MEPO-ML, predicts charges with a mean absolute error of 0.025e on our test set of over 27 K MOFs. Other ML models reported in the literature were also trained using the same dataset and descriptors, and MEPO-ML was shown to give the lowest errors. The gas adsorption properties evaluated using MEPO-ML charges are found to be in significantly better agreement with the reference DFT-derived charges compared to the empirical charges, for both polar and non-polar gases. Using only a single CPU core on our benchmark computer, MEPO-ML charges can be generated in less than two seconds on average (including all computations required to apply the model) for MOFs in the test set of 27 K MOFs.

Visual, ocular surface, and extraocular diagnostic criteria for determining the prevalence of computer vision syndrome: a cross-sectional smart-survey-based study.

Background: The American Optometric Association defines computer vision syndrome (CVS), also known as digital eye strain, as "a group of eye- and vision-related problems that result from prolonged computer, tablet, e-reader and cell phone use". We aimed to create a well-structured, valid, and reliable questionnaire to determine the prevalence of CVS, and to analyze the visual, ocular surface, and extraocular sequelae of CVS using a novel and smart self-assessment questionnaire. Methods: This multicenter, observational, cross-sectional, descriptive, survey-based, online study included 6853 complete online responses of medical students from 15 universities. All participants responded to the updated, online, fourth version of the CVS questionnaire (CVS-F4), which has high validity and reliability. CVS was diagnosed according to five basic diagnostic criteria (5DC) derived from the CVS-F4. Respondents who fulfilled the 5DC were considered CVS cases. The 5DC were then converted into a novel five-question self-assessment questionnaire designated as the CVS-Smart. Results: Of 10 000 invited medical students, 8006 responded to the CVS-F4 survey (80% response rate), while 6853 of the 8006 respondents provided complete online responses (85.6% completion rate). The overall CVS prevalence was 58.78% (n = 4028) among the study respondents; CVS prevalence was higher among women (65.87%) than among men (48.06%). Within the CVS group, the most common visual, ocular surface, and extraocular complaints were eye strain, dry eye, and neck/shoulder/back pain in 74.50% (n = 3001), 58.27% (n = 2347), and 80.52% (n = 3244) of CVS cases, respectively. Notably, 75.92% (3058/4028) of CVS cases were involved in the Mandated Computer System Use Program. Multivariate logistic regression analysis revealed that the two most statistically significant diagnostic criteria of the 5DC were ≥2 symptoms/attacks per month over the last 12 months (odds ratio [OR] = 204177.2; P <0.0001) and symptoms/attacks associated with screen use (OR = 16047.34; P <0.0001). The CVS-Smart demonstrated a Cronbach's alpha reliability coefficient of 0.860, Guttman split-half coefficient of 0.805, with perfect content and construct validity. A CVS-Smart score of 7-10 points indicated the presence of CVS. Conclusions: The visual, ocular surface, and extraocular diagnostic criteria for CVS constituted the basic components of CVS-Smart. CVS-Smart is a novel, valid, reliable, subjective instrument for determining CVS diagnosis and prevalence and may provide a tool for rapid periodic assessment and prognostication. Individuals with positive CVS-Smart results should consider modifying their lifestyles and screen styles and seeking the help of ophthalmologists and/or optometrists. Higher institutional authorities should consider revising the Mandated Computer System Use Program to avoid the long-term consequences of CVS among university students. Further research must compare CVS-Smart with other available metrics for CVS, such as the CVS questionnaire, to determine its test-retest reliability and to justify its widespread use.

How Thymoquinone from Nigella sativa Accelerates Wound Healing through Multiple Mechanisms and Targets.

Wound healing is a multifaceted process necessitating the collaboration of numerous elements to mend damaged tissue. Plant and animal-derived natural compounds have been utilized for wound treatment over the centuries, with many scientific investigations examining these compounds. Those with antioxidant, anti-inflammatory, and antibacterial properties are particularly noteworthy, as they target various wound-healing stages to expedite recovery. Thymoquinone, derived from Nigella sativa (N. sativa)-a medicinal herb with a long history of use in traditional medicine systems such as Unani, Ayurveda, Chinese, and Greco-Arabic and Islamic medicine-has demonstrated a range of therapeutic properties. Thymoquinone exhibits antimicrobial, anti-inflammatory, and antineoplastic activities, positioning it as a potential remedy for skin pathologies. This review examines recent research on how thymoquinone accelerates wound healing and the mechanisms behind its effectiveness. We carried out a comprehensive review of literature and electronic databases, including Google Scholar, PubMed, Science Direct, and MedlinePlus. Our aim was to gather relevant papers published between 2015 and August 2023. The main criteria for inclusion were that the articles had to be peer reviewed, original, written in English, and discuss the wound-healing parameters of thymoquinone in wound repair. Our review focused on the effects of thymoquinone on the cellular and molecular mechanisms involved in wound healing. We also examined the role of cytokines, signal transduction cascades, and clinical trials. We found sufficient evidence to support the effectiveness of thymoquinone in promoting wound healing. However, there is no consensus on the most effective concentrations of these substances. It is therefore essential to determine the optimal treatment doses and the best route of administration. Further research is also needed to investigate potential side effects and the performance of thymoquinone in clinical trials.

The role of UCA1 and WRAP53 in diagnosis of hepatocellular carcinoma: A single-center case-control study.

Aim of the study: Hepatocellular carcinoma (HCC) prognosis heavily depends on early diagnosis. We aimed to determine the role of serum urothelial carcinoma-associated 1 (UCA1) and wd repeat containing antisense to TP53 (WRAP53) as diagnostic tools of HCC. Material and methods: A case-control study including 90 subjects (30 patients having HCC, 30 patients having liver cirrhosis without HCC and 30 healthy controls) was performed. In all participants, the serum levels of UCA1 and WRAP53 were assessed by quantitative real-time polymerase chain reaction together with serumαa-fetoprotein (AFP). Results: Serum levels of both UCA1 and WRAP53 were upregulated in patients with HCC being significantly higher than in patients with liver cirrhosis and healthy control (p < 0.001). They were also correlated with some clinicopathological characteristics of HCC. Using the receiver operating curve, both UCA1 and WRAP53 showed higher diagnostic performance for HCC (AUC = 0.9, 73.3% sensitivity, 100% specificity and AUC = 0.85, 63.3% sensitivity, 80% specificity respectively) and their combination with AFP resulted in improved sensitivity and specificity (AUC = 0.97, 90% sensitivity, 100% specificity). Conclusions: Serum UCA1 and WRAP53 have the potential to be used alone, or in combination or with AFP, as diagnostic non-invasive biomarkers for HCC with accepted sensitivity and specificity. This study has been registered in clinicaltrials.gov with clinical trial registration number NCT05088811.

Comparison of corneal measurements in normal and keratoconus eyes using Anterior Segment Optical Coherence Tomography (AS-OCT) and Pentacam HR topographer.

BACKGROUND: Keratoconus (KC) is easily recognized by its unique topographic pattern, but it can be difficult to distinguish subclinical form of the disease from the normal cornea. Optovue anterior segment optical coherence tomography (AS-OCT) helps diagnose KC. AIM OF THE WORK: To assess and the level of agreement of Keratometry-readings (K), Central Corneal Thickness (CCT) and Thinnest Corneal Thickness (TCT) measurements obtained by Optovue AS-OCT and Wavelight Oculyzer Pentacam HR in two groups: KC eyes and normal eyes. PATIENTS AND METHODS: This is a prospective clinical observational study. The study included 110 eyes divided into two groups. The study group included 62 eyes with topographic evidence of KC. The control group included 48 eyes of normal subjects with no topographic evidence of KC. All of the participants underwent full cycloplegic refraction, spectacle best-corrected distance visual acuity, comprehensive slit-lamp biomicroscopy and fundoscopy. All participants underwent corneal topography by Pentacam HR and AS-OCT. RESULTS: There were highly significant differences between the studied groups as regarding BCVA, intraocular pressure and CCT measurements which were found to be lower among KC group compared to the control one. There were highly significant differences between the studied groups regarding TCT measurement detected by Pentacam HR and AS-OCT which was found to be lower among the keratoconus group compared to the control one (470.9, 455.7 versus 541.9 and 518.7 respectively). CONCLUSION: Both Scheimpflug-based imaging and AS-OCT provide comparable readings with a good agreement regarding corneal pachymetry in keratoconus group with accurate identification of KC eyes and healthy ones. However, there was a significant difference in K readings between both devices in Keratoconus and control group.

LBSS: A Lightweight Blockchain-Based Security Scheme for IoT-Enabled Healthcare Environment.

Recently, global healthcare has made great progress with the use of Internet of Things technology. However, for there to be excellent patient care, there must be a high degree of safety for the IoT health system. There has been a massive increase in hacking systems and the theft of sensitive and highly confidential information from large health centers and hospitals. That is why establishing a highly secure and reliable healthcare system has become a top priority. In this paper, a security scheme for the IoT-enabled healthcare environment, LBSS, is proposed. This security scheme comprises three security mechanisms. The first mechanism is based on the blockchain technology and is used for transaction integrity. The second mechanism is used to store the healthcare system data in a secure manner through the distribution of its data records among multiple servers. The third mechanism is used to access the healthcare data after applying a proposed authorization test. To minimize the security overhead, the healthcare data is prioritized in regard to its importance. Therefore, each security mechanism has specific steps for each level of data importance. Finally, the NS3 package is used to construct a simulation environment for IoT-enabled healthcare systems to measure the proposed security scheme performance. The simulation results proved that the proposed healthcare security scheme outperformed the traditional models in regard to the performance metrics.

Value of Optic Nerve Sheath Diameter in Diagnosis and Follow Up of Patients with Disturbed Conscious Level.

Background: Ultrasonographic measurement of optic nerve sheath diameter is a simple, non-invasive, and reliable method of detecting elevated intracranial pressure (ICP) in critical patients. Optic nerve sheath communicates with the dura mater covering the brain and contains cerebrospinal fluid, allowing pressure transmission from the cranium. Therefore, changes in cerebrospinal fluid (CSF) pressure have been shown to produce changes in ONSD. Objective: This study aimed to assess the accuracy of optic nerve sheath diameter (ONSD) in diagnosis and follow-up patients with disturbed conscious levels compared with CT brain and fundus examination. Patients and Methods: One hundred forty-one participants were included in the study, classified into 76 cases admitted with disturbed conscious levels due to elevated ICP and 65 controls. All patients were subjected to CT brain and optic nerve US and fundus examination at the time of admission and follow-up after 48 h after proper management. Results: The current study showed that ONSD is significant in predicting elevated ICP at the cut-off point of average ONSD of 5.19 mm with 97% sensitivity and 98% specificity, and the area under the curve (AUC) was 0.996. The present study revealed a significant inverse correlation between ONSD and GCS in patients with increased ICP. Conclusion: Ultrasonic measurement of ONSD is a promising technique in diagnosing and following patients with disturbed conscious levels.

Cellulose Acetate-g-Polycaprolactone Copolymerization Using Diisocyanate Intermediates and the Effect of Polymer Chain Length on Surface, Thermal, and Antibacterial Properties.

The need for biodegradable and biocompatible polymers is growing quickly, particularly in the biomedical and environmental industries. Cellulose acetate, a natural polysaccharide, can be taken from plants and modified with polycaprolactone to improve its characteristics for a number of uses, including biomedical applications and food packaging. Cellulose acetate-g-polycaprolactone was prepared by a three-step reaction: First, polymerization of ε-caprolactone via ring-opening polymerization (ROP) reaction using 2-hydroxyethyl methacrylate (HEMA) and functionalization of polycaprolactone(PCL) by introducing NCO on the hydroxyl end of the HEMA-PCL using hexamethyl lenediisocyanate(HDI) were carried out. Then, the NCO-HEMA-PCL was grafted onto cellulose acetate (using the "grafting to" method). The polycaprolactone grafted cellulose acetate was confirmed by FTIR, the thermal characteristics of the copolymers were investigated by DSC and TGA, and the hydrophobicity was analyzed via water CA measurement. Introducing NCO-PCL to cellulose acetate increased the thermal stability. The contact angle of the unreacted PCL was higher than that of cellulose acetate-g-PCL, and it increased when the chain length increased. The CA-g-PCL50, CA-g-PCL100, and CA-g-PCL200 showed very high inhibition zones for all three bacteria tested (E. coli, S. aureus, and P. aeruginosa).

Infant gastroduodenal necrosis: a case report.

We report a case of a two month old baby who had presented with an acute abdomen. Intra operative necrosis of the abdominal esophagus to distal of ligamentum treitz was noted. He was subjected to palliative care and passed away on Day 8 post-surgery.

Visual Sequelae of Computer Vision Syndrome: A Cross-Sectional Case-Control Study.

PURPOSE: To assess the visual, ocular, extraocular, and multifocal electroretinography (mfERG) outcomes of computer vision syndrome (CVS) among medical students. METHODS: This study was designed as a cross-sectional case-control study that included 733 medical students. All students completed a specially designed and validated CVS questionnaire survey (CVS-F3). Students from the control (No-CVS) and CVS groups underwent comprehensive ophthalmic examinations including the mfERG examinations. Our main outcome measures included uncorrected and corrected distance visual acuity (UDVA and CDVA, resp.) measurements, subjective and cycloplegic refractions, slit-lamp examination, intraocular pressure measurement, pupillary reflexes tests, ocular movements' tests, dry eye disease tests, and fundus and mfERG examinations. RESULTS: The CVS-F3 identified that 87.9% of students had complaints that might be related to CVS. We documented a 76% prevalence rate in students undergoing an ophthalmologic exam. The most common ocular and extraocular complaints included visual blur and headache (40.9% and 46.8%, resp.). Statistical logistic and linear regression analyses showed that refractive errors, prolonged screen-hours, close eye-screen distance, improper gaze angle, poor screen-resolution, and screen-glare were risk factors for developing CVS and influencing its severity. In the mfERG subgroup, 42.5% demonstrated reduced amplitudes of mfERG rings and quadrants, indicating reduced foveal responses. CONCLUSION: Surveys cannot yield an accurate CVS prevalence. However, they help to identify subjects at risk who should be comprehensively assessed to confirm or exclude CVS diagnosis. Smartphone misuse primarily caused CVS among users. Our mfERG findings might be a sign of potential CVS visual sequelae; however, future studies are warranted. Clinicians need to understand these sequelae to appropriately identify and treat CVS.

Epidemiology, Outcomes, and Associated Factors of Coronavirus Disease 2019 (COVID-19) Reverse Transcriptase Polymerase Chain Reaction-Confirmed Cases in the San Pedro Sula Metropolitan Area, Honduras.

BACKGROUND: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic has caused substantial morbidity and mortality worldwide. Few reports exist in Latin America, a current epicenter of transmission. Here, we aim to describe the epidemiology and outcomes associated with coronavirus disease 2019 (COVID-19) in Honduras. METHODS: Baseline clinical and epidemiological information of SARS-CoV-2 reverse transcriptase polymerase chain reaction-confirmed cases detected between 17 March-4 May in the San Pedro Sula Metropolitan area was collected; for hospitalized cases, clinical data were abstracted. Logistic regression models were fit to determine the factors associated with hospitalization. RESULTS: We identified 877 COVID-19 cases, of which 25% (n = 220) were hospitalized. The 19-44-year age group (57.8%) and males (61.3%) were predominant in overall COVID-19 cases. Of the cases, 34% (n = 299) had at least 1 preexisting medical condition. Individuals aged 45-69 years (adjusted odds ratio [aOR] = 4.05; 95% confidence interval [CI], 2.85-5.76) or ≥70 years (aOR = 9.12; 95% CI, 5.24-15.86), of male sex (aOR = 1.72; 95% CI, 1.21-2.44), and those with a preexisting condition (aOR = 2.12; 95% CI, 1.43-3.14) had higher odds of hospitalization. Of inpatients, 50% were hospitalized more than 7 days. The median length of hospitalization was 13 days (interquartile range [IQR], 8-29) among individuals aged 19-44 years, and 17 days (IQR, 11-24.6) among those aged 45-69. Of the fatal cases, 42% occurred among adults under 60 years old. CONCLUSIONS: Our findings show that a high proportion of COVID-19 cases in Honduras occurred among younger adults, who also constituted a significant proportion of severe and fatal cases. Preexisting conditions were associated with severe outcomes independently from age and were highly prevalent in Honduran COVID-19 cases.

Topical Difluprednate for Early Corneal Graft Rejection After Penetrating Keratoplasty.

PURPOSE: To evaluate the safety and efficacy of topical difluprednate ophthalmic emulsion use for prophylaxis of corneal graft rejection in patients undergoing penetrating keratoplasty. METHODS: This study reviewed the charts of patients undergoing penetrating keratoplasty who were treated with difluprednate (DP) ophthalmic emulsion postoperatively. At each follow-up visit, patients were followed for signs of graft rejection, cataract development, and intraocular pressure rise in addition to routine ocular examination. RESULTS: The charts of 36 patients (38 eyes) who underwent penetrating keratoplasty (PKP) (27 eyes) and PKP triple (11 eyes) were reviewed. All eyes were followed up for at least 8 months postoperatively. Five grafts developed rejection and three grafts subsequently failed. Six eyes had an increase of IOP that required use of antiglaucoma drops. Three eyes were switched from difluprednate to prednisolone acetate (PA) after persistent rise of IOP failed to respond to antiglaucoma drops. None of these cases needed glaucoma surgery. Two patients developed cataract during the follow-up period (out of 12 phakic eyes). CONCLUSION: Topical difluprednate is potentially effective and safe in preventing graft rejection after penetrating keratoplasty. Larger prospective clinical trials are warranted.

COVID-19 in multiple sclerosis patients and risk factors for severe infection.

Multiple sclerosis (MS) patients have been considered a higher-risk population for COVID-19 due to the high prevalence of disability and disease-modifying therapy use; however, there is little data identifying clinical characteristics of MS associated with worse COVID-19 outcomes. Therefore, we conducted a multicenter prospective cohort study looking at the outcomes of 40 MS patients with confirmed COVID-19. Severity of COVID-19 infection was based on hospital course, where a mild course was defined as the patient not requiring hospital admission, moderate severity was defined as the patient requiring hospital admission to the general floor, and most severe was defined as requiring intensive care unit admission and/or death. 19/40(47.5%) had mild courses, 15/40(37.5%) had moderate courses, and 6/40(15%) had severe courses. Patients with moderate and severe courses were significantly older than those with a mild course (57[50-63] years old and 66[58.8-69.5] years old vs 48[40-51.5] years old, P = 0.0121, P = 0.0373). There was differing prevalence of progressive MS phenotype in those with more severe courses (severe:2/6[33.3%]primary-progressing and 0/6[0%]secondary-progressing, moderate:1/14[7.14%] and 5/14[35.7%] vs mild:0/19[0%] and 1/19[5.26%], P = 0.0075, 1 unknown). Significant disability was found in 1/19(5.26%) mild course-patients, but was in 9/15(60%, P = 0.00435) of moderate course-patients and 2/6(33.3%, P = 0.200) of severe course-patients. Disease-modifying therapy prevalence did not differ among courses (mild:17/19[89.5%], moderate:12/15[80%] and severe:3/6[50%], P = 0.123). MS patients with more severe COVID-19 courses tended to be older, were more likely to suffer from progressive phenotype, and had a higher degree of disability. However, disease-modifying therapy use was not different among courses.

In Vitro and Randomized, Double-Blind, Placebo-Controlled Trial to Determine the Efficacy and Safety of Nine Antiacne Medicinal Plants.

The present in vitro and randomized, double-blind, placebo-controlled trial aims to determine the efficacy and safety of nine Mediterranean antiacne medicinal plants. The antimicrobial, antisebum, and anti-inflammatory activities of the plant extracts were evaluated in cells from the immortalized human keratinocytes (HaCaT) and human monocytic cell line (THP-1) as well as in a double-blind, randomized, and placebo-controlled trial. Most of the extracts showed no significant cytotoxic effects on HaCaT cells up to 250 µg/ml. Inula helenium (IH) and Saponaria officinalis (SO) inhibited sebum production at 90 µg/ml and 30 µg/ml, respectively. The inhibition effect of SO on the growth of Cutibacterium acnes was 1.2 times higher than that of chloramphenicol. IH and SO extracts significantly inhibited the lipopolysaccharide- (LPS-) induced IL-6 and TNF-α production in THP-1 cells reaching the control levels of untreated cells at a concentration of 250 µg/ml. SO, IH, and Solanum nigrum (SN) extracts inhibited the nitric oxide (NO) production in a dose-dependent manner. Based on these results, an antiacne herbal cream (AHC) was prepared from different portions of extracts from SO, IH, and SN, and its efficacy was evaluated in a double-blind, randomized, and controlled efficacy study with 41 acne patients, ages 18-24, who were asked to apply AHC (n = 27) or a placebo (n = 14) two to three times daily for six weeks. Results obtained indicate that the AHC has unique synergistic effects that halt sebum production, combined with highly antiseptic and anti-inflammatory activity, in which 54.95% (t = 19.37 P < 0.001) of acne inflammatory and noninflammatory lesions disappeared after two weeks, 85.3%, after five weeks (t = 14.19 P < 0.001), and 91.4%, at the end of the sixth week of application (t = 5.7 P < 0.001). In conclusion, SO, IH, and SN as single extracts and in combination as AHC showed significant antimicrobial, antisebum, and anti-inflammatory activities in vitro and in a double-blind, randomized, and controlled antiacne efficacy. Therefore, AHC represents an interesting alternative treatment for acne.

Changes in corneal biomechanics and intraocular pressure following Femto-LASIK using Goldman applanation tonometry and ocular response analyzer.

AIM: To compare intraocular pressure (IOP) measurements before and after laser in situ keratomileusis (LASIK) with a femtosecond laser for flap creation using ocular response analyzer (ORA) and Goldmann applanation tonometry, and to identify factors that may influence the preoperative and postoperative IOP. METHODS: A prospective study conducted on myopic patients who underwent LASIK using a femtosecond laser for flap fashioning. Enrolled patients were evaluated preoperatively, 6wk and 3mo postoperatively for manifest refraction (MR), keratometric (K) readings and central corneal thickness (CCT) using a scheimpflug-based topography. Corneal resistance factor (CRF), corneal hysteresis (CH), Goldmann correlated IOP (IOPg) and corneal compensated IOP (IOPcc) were measured using ORA besides IOP assessment by Goldman applanation tonometry (GAT). RESULTS: There was a statistically significant decrease in measures of IOPg by 3.35±0.83 mm Hg, followed by GAT which decreased by 2.2±0.44 mm Hg, and the least affected by operation was IOPcc which decreased only by 0.87±0.1 mm Hg after 6wk. After 3mo follow up there was a statistically significant decrease in IOPcc which decreased only by 0.76±0.4 mm Hg, followed by IOP GAT by 1.6±0.5 mm Hg, and the most affected by operation was IOPg which decreased by 2.3±0.3 mm Hg. Correspondingly, there was a statistically significant decrease in CH and CRF after 6wk and 3mo. At 3mo, the preoperative MR and preoperative GAT were prominent significant predictors of the postoperative GAT changes. The prediction equation was subsumed. CONCLUSION: IOP measurements and corneal biomechanical factors reduce significantly after LASIK with a femtosecond laser for flap creation. The IOPcc values are less influenced by changes in corneal properties than IOPg and GAT, indicating that IOPcc may provide the most reliable measurement of IOP after this procedure.