Generalized atoms in molecules approach (GAIM approach)

This thesis involves two parts. The first is a new-proposed theoretical approach called generalized atoms in molecules (GAIM). The second is a computational study on the deamination reaction of adenine with OH⁻/nH₂O (n=0, 1, 2, 3) and 3H₂O. The GAIM approach aims to solve the energy of each atom variationally in the first step and then to build the energy of a molecule from each atom. Thus the energy of a diatomic molecule (A-B) is formulated as a sum of its atomic energies, EA and EB. Each of these atomic energies is expressed as, EA = Hᴬ + Vₑₑᴬᴬ + 1/2Vₑₑᴬᴮ EB = Hᴮ + Vₑₑᴮᴮ + 1/2Vₑₑᴬᴮ where; Hᴬ and Hᴮ are the kinetic and nuclear attraction energy of electrons of atoms A and B, respectively; Vₑₑᴬᴬ and Vₑₑᴮᴮ are the interaction energy between the electrons on atoms A and B, respectively; and Vₑₑᴬᴮ is the interaction energy between the electrons of atom A with the electrons of atom B. The energy of the molecule is then minimized subject to the following constraint, |ρA(r)dr + |ρB(r)dr = N where ρA(r) and ρB(r) are the electron densities of atoms A and B, respectively, and N is the number of electrons. The initial testing of the performance of GAIM was done through calculating dissociation curves for H₂, LiH, Li₂, BH, HF, HCl, N₂, F₂, and Cl₂. The numerical results show that GAIM performs very well with H₂, LiH, Li₂, BH, HF, and HCl. GAIM shows convergence problems with N₂, F₂, and Cl₂ due to difficulties in reordering the degenerate atomic orbitals Pₓ, Py, and Pz in N, F, and Cl atoms. Further work for the development of GAIM is required. Deamination of adenine results in one of several forms of premutagenic lesions occurring in DNA. In this thesis, mechanisms for the deamination reaction of adenine with OH⁻/nH₂O, (n = 0, 1, 2, 3) and 3H₂O were investigated. HF/6-31G(d), B3LYP/6-31G(d), MP2/6-31G(d), and B3LYP/6-31+G(d) levels of theory were employed to optimize all the geometries. Energies were calculated at the G3MP2B3 and CBS-QB3 levels of theory. The effect of solvent (water) was computed using the polarizable continuum model (PCM). Intrinsic reaction coordinate (IRC) calculations were performed for all transition states. Five pathways were investigated for the deamination reaction of adenine with OH⁻/nH₂O and 3H₂O. The first four pathways (A-D) begin with by deprotonation at the amino group of adenine by OH⁻, while pathway E is initiated by tautomerization of adenine. For all pathways, the next two steps involve the formation of a tetrahedral intermediate followed by dissociation to yield products via a 1,3-hydrogen shift. Deamination with a single OH⁻ has a high activation barrier (190 kJ mol⁻¹ using G3MP2B3 level) for the rate-determining step. Addition of one water molecule reduces this barrier by 68 kJ mol⁻¹ calculated at G3MP2B3 level. Adding more water molecules decreases the overall activation energy of the reaction, but the effect becomes smaller with each additional water molecule. The most plausible mechanism is pathway E, the deamination reaction of adenine with 3H₂O, which has an overall G3MP2B3 activation energy of 139 and 137 kJ mol⁻¹ in the gas phase and PCM, respectively. This barrier is lower than that for the deamination with OH⁻/3H₂O by 6 and 2 kJ mol⁻¹ in the gas phase and PCM, respectively

Anticholinergic Toxicity Associated with Lupine Seeds Ingestion—A Case Report

Lupine, a member of the legume family, is also known as lupines in the USA and as Turmus in the Middle East. Lupine seeds are consumed as an appetizer and in herbal therapy for diabetes mellitus in the Middle East. Quinolizidine alkaloids are found in various plants belonging to the Lupinus genus although the nature and level of these alkaloids are highly variable between species; these compounds are known to cause anticholinergic symptoms. We present a case for a 40-year old woman who presented with blurry vision, nausea, abdominal pain, dizziness, disorientation, and severe mouth dryness for one hour prior to presentation.  She ate partially debittered lupine seeds about an hour prior to her complaints. On physical exam, she was found to have sinus tachycardia, bilateral fixed dilated pupils and facial flushing. Lab tests and brain imaging were unremarkable, and the lupine seeds ingestion was presumed to be the cause of her complaints. She was admitted for observation for 24 hours and her symptoms resolved spontaneously

The Impact of Intellectual Capital on Operational Performance in Jordanian Service Companies: Evidence from the Amman Stock Exchange

Purpose: This study seeks to determine how intellectual capital (IC) affects the operational effectiveness of service companies listed on the Jordanian Amman Stock Exchange (ASE).   Theoretical framework: The study is based on the concept of intellectual capital, which encompasses human capital, structural capital, and relational capital. These dimensions are examined to understand their influence on operational performance.   Design/Methodology/Approach: The study population consists of 40 service companies listed on the ASE, with a sample of 22 companies selected for analysis. Data collection relied on secondary sources, including reports and bulletins issued by the ASE between 2017 and 2021. Regression analysis is used in the study to look at the connections between several operational performance metrics and intellectual capital.   Findings: The findings reveal that human capital and structural capital have a significant positive impact on operational flexibility. Human capital and relational capital significantly influence cost efficiency. Structural capital, company size, and company age show significant effects on the inventory turnover rate. Human capital positively affects the asset turnover rate, while structural and relational capital do not exhibit significant effects.   Research, Practical & Social implications:  This study offers insightful information about the connection between intellectual property and operational effectiveness in service businesses listed on the ASE. The findings have practical implications for enhancing operational capabilities and efficiency within these organizations. Additionally, the study contributes to the existing knowledge on intellectual capital's impact on operational performance and fills a gap in the understanding of this relationship in the Jordanian context.   Originality/Value:  This study is one of the first to investigate how intellectual capital affects the performance of operational aspects in service businesses listed on the ASE in Jordan. By focusing on the unique characteristics of the Jordanian market, the study adds to the body of knowledge and advances knowledge of the function that intellectual capital plays in influencing operational success

The Status Quo of Pharmacogenomics of Tyrosine Kinase Inhibitors in Precision Oncology: A Bibliometric Analysis of the Literature

Precision oncology and pharmacogenomics (PGx) intersect in their overarching goal to institute the right treatment for the right patient. However, the translation of these innovations into clinical practice is still lagging behind. Therefore, this study aimed to analyze the current state of research and to predict the future directions of applied PGx in the field of precision oncology as represented by the targeted therapy class of tyrosine kinase inhibitors (TKIs). Advanced bibliometric and scientometric analyses of the literature were performed. The Scopus database was used for the search, and articles published between 2001 and 2023 were extracted. Information about productivity, citations, cluster analysis, keyword co-occurrence, trend topics, and thematic evolution were generated. A total of 448 research articles were included in this analysis. A burst of scholarly activity in the field was noted by the year 2005, peaking in 2017, followed by a remarkable decline to date. Research in the field was hallmarked by consistent and impactful international collaboration, with the US leading in terms of most prolific country, institutions, and total link strength. Thematic evolution in the field points in the direction of more specialized studies on applied pharmacokinetics of available and novel TKIs, particularly for the treatment of lung and breast cancers. Our results delineate a significant advancement in the field of PGx in precision oncology. Notwithstanding the practical challenges to these applications at the point of care, further research, standardization, infrastructure development, and informed policymaking are urgently needed to ensure widespread adoption of PGx

Statin Eligibility according to 2013 ACC/AHA and USPSTF Guidelines among Jordanian Patients with Acute Myocardial Infarction: The Impact of Gender

The objectives of this study were to evaluate statin eligibility among Middle Eastern patients admitted with acute myocardial infarction (AMI) who had no prior use of statin therapy, according to 2013 ACC/AHA and 2016 USPSTF guidelines, and to compare statin eligibility between men and women. This was a retrospective multicenter observational study of all adult patients admitted to five tertiary care centers in Jordan with a first-time AMI, no prior cardiovascular disease, and no prior statin use between April 2018 and June 2019. Ten-year atherosclerotic cardiovascular disease (ASCVD) risk score was estimated based on ACC/AHA risk score. A total of 774 patients met the inclusion criteria. The mean age was 55 years (SD±11.3), 120 (15.5%) were women, and 688 (88.9%) had at least one risk factor of cardiovascular disease. Compared to men, women were more likely to be older; had a history of diabetes, hypertension, and hypercholesterolemia; and had higher body mass index, systolic blood pressure, total cholesterol, and high-density lipoproteins. Compared to women, men were more likely to have a higher 10-year ASCVD risk score (14.0% vs. 17.8%, p=0.005), and more men had a 10-year ASCVD risk score of ≥7.5% and ≥10%. The proportion of patients eligible for statin therapy was 80.2% based on the 2013 ACC/AHA guidelines and 59.5% based on the USPSTF guidelines. A higher proportion of men were eligible for statin therapy compared to women, based on both the 2013 ACC/AHA (81.4% vs. 73.5%, p=0.050) and USPSTF guidelines (62.0% vs. 45.2%, p=0.001). Among Middle Easterners, over half of patients with AMI would have been eligible for statin therapy prior to admission based on the 2013 ACC/AHA and USPSTF guidelines, with the presence of gender gap. Adopting these guidelines in clinical practice might positively impact primary cardiovascular preventive strategies in this region

Dispersion of Single-Walled Carbon Nanotubes with Oligo(<i>p</i>‑phenylene ethynylene)s: A DFT Study

Pure carbon nanotubes (CNT) and CNT–polymer composites have many useful properties, ranging from electrical conductivity to superior mechanical strength. However, the full potential of using CNTs as reinforcements (in a polymer matrix, for example) has been severely limited because of complications associated with the dispersion of CNTs. CNTs tend to entangle with each other, forming materials with properties that fall short of expectations. One of the effective ways of dispersing CNTs is the use of short π-conjugated oligomers like oligo­(<i>p</i>-phenylene ethynylene)­s (OPEs) as dispersants. In this study, we provide a comprehensive investigation of the interactions between single-walled CNTs (SWCNTs) and OPEs with two different end groups; aldehyde (ALD) and dithiafulvene (DTF). The hybrid B3LYP and the dispersion (D)- and/or the long-range (LR)-corrected density functional theory (DFT) methods such as B97D, wB97XD, and CAM-B3LYP with the 6-31G­(d) basis set are employed in obtaining electronic structure information (dipole moments and energy levels) for the gas-phase (single) oligomers and the (6,5) SWCNT and their combinations. In addition, the D- and/or LR-corrected DFT methods are used in determining binding energies and intermolecular distances for the OPE/SWCNT combinations. We focus on understanding the roles of oligomer’s end groups and side chains in the dispersion of SWCNTs. In agreement with the experimental observations, the electronic structure and the binding energy results show that OPE-DTF interacts more strongly with the SWCNT than OPE-ALD. This work also provides insight into why OPEs end-capped with DTFs are much more effective in the dispersion of CNTs than OPEs end-capped with ALDs. Furthermore, this computational analysis can be of use in choosing an appropriate D- and/or LR-corrected DFT method when studying properties of systems containing CNTs

Factors Contributing to the Comprehensive Use of Food Labels in Jordan

Food labels are low-cost, informational tools that can help curb the spread of diet-related non-communicable diseases. This study described consumers’ knowledge, attitudes, and practices related to food labels in Jordan and explored the relationship between knowledge and attitude with comprehensive use of food labels. A cross-sectional, online survey assessed Jordanian adult consumers’ ability to comprehend the nutritional contents of food labels (knowledge score), their attitudes towards food labels (attitude scale), and how frequently they used different parts of food labels (practice scale). Multivariate logistic regression models assessed predictors of comprehensive use of food labels. A total of 939 adults participated in the study. Total mean scores for the practice scale (14 questions), attitude scale (8 questions), and knowledge score (4 questions) were 49.50 (SD, 11.36; min, 5; max, 70), 29.70 (SD, 5.23; min, 5; max, 40), and 1.39 (SD, 1.33; min, 0; max, 4), respectively. Comprehensive users of food labels (26.4%) were more likely female, responsible for grocery shopping, and had higher mean knowledge and attitude scores. Jordanian consumers seem to have good practices and attitudes related to food label use but suboptimal knowledge regarding content. Future interventions should focus more on enhancing knowledge and awareness related to food labels

Drugs utilization profile in England and Wales in the past 15 years:a secular trend analysis

BACKGROUND: Medication use assessment has a critical role in promoting the effective and rational use of pharmaceutical medications. There are no studies that have explored the utilization of all medications in England and Wales in the past 15 years without restrictions in the age group being studied or class of medications. AIM: To explore the medication utilization pattern of dispensed medications in England and Wales in the past 15 years. METHOD: A secular trend analysis study using publically available dispensing data on the population level in England and Wales for the duration between 2004 and 2019. Medication dispensing data was extracted from the Prescription Cost Analysis database. RESULTS: Medication prescriptions rate increased by 42.6% [from 1,345,095.75 (95% CI 1,345,004.25 – 1,345,187.26) in 2004 to 1,918,138.48 (95% CI 1,918,038.38 – 1,918,238.57) in 2019 per 100,000 persons, trend test, p < 0.001]. During the study period, the most common medication prescriptions were for the cardiovascular system, central nervous system, and endocrine system, which accounted for 30.2%, 18.8%, and 9.4%, respectively. The rate of medication prescriptions for skin, immunological products and vaccines, infections, and musculoskeletal and joint diseases decreased by 18.4%, 15.8%, 9.8%, and 5.7%, respectively. CONCLUSION: The last two decades have witnessed a remarkable rise in the quantity of medications dispensed in community settings. Utilization of chronic disease medications has increased in the past 15 years, specifically, dispensed medications for the cardiovascular system, central nervous system, and endocrine system. It is necessary to conduct additional cohort studies to investigate the clinical outcomes and prescribing safety of these medications. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s12875-022-01853-1

Perception and practices of depth of anesthesia monitoring and intraoperative awareness event rate among Jordanian anesthesiologists: a cross-sectional study

Abstract Background Intraoperative awareness is the second most common complication of surgeries, and it negatively affects patients and healthcare professionals. Based on the limited previous studies, there is a wide variation in the incidence of intraoperative awareness and in the practices and attitudes toward depth of anesthesia (DoA) monitoring among healthcare systems and anesthesiologists. This study aimed to evaluate the Jordanian anesthesiologists’ practice and attitudes toward DoA monitoring and estimate the event rate of intraoperative awareness among the participating anesthesiologists. Methods A descriptive cross-sectional survey of Jordanian anesthesiologists working in public, private, and university hospitals was utilized using a questionnaire developed based on previous studies. Practice and attitude in using DoA monitors were evaluated. Anesthesiologists were asked to best estimate the number of anesthesia procedures and frequency of intraoperative awareness events in the year before. Percentages and 95% Confidence Intervals (95%CI) were reported and compared between groups using chi-square tests. Results A total of 107 anesthesiologists responded and completed the survey. About one-third of the respondents (34.6%; 95% CI 26.1–44.2) had never used a DoA monitor and only 6.5% (95% CI 3.1–13.2) reported using it as a “daily practice”. The use of a DoA monitor was associated with experience and type of health sector. However, 81.3% (95% CI 66.5–83.5) believed that currently available DoA monitors are effective for DoA monitoring and only 4.7% (95%CI 1.9–10.8) reported it as being “invalid”. Most respondents reported that the main purpose of using a DoA monitor was to prevent awareness (86.0%; 95%CI 77.9–91.4), guide the delivery of anesthetics (63.6%; 95%CI 53.9–72.2), and reduce recovery time (57%; 95%CI 47.4–66.1). The event rate of intraoperative awareness was estimated at 0.4% among participating anesthesiologists. Most Jordanian hospitals lacked policy intending to prevent intraoperative awareness. Conclusions Most anesthesiologists believed in the role of DoA monitors in preventing intraoperative awareness, however, their attitudes and knowledge are inadequate, and few use DoA monitors in routine practices. In Jordan, large efforts are needed to regulate the use of DoA monitoring and reduce the incidence of intraoperative awareness