Chemistry Section Research Articles

Antibacterial sensitivity, molecular docking, ADMET analysis, synthesis and spectroscopic structural elucidation of benzodioxol linked chalcone derivatives

A series of new and novel Chalcone derivatives designated as BA1 to BA8, was synthesized and investigated in order to explore their potential as pharmaceutical agents. Benzene-di-oxyacetophenone, benzaldehyde and other derivatives were used as reagents by deploying Claisen-Schmidt condensation reaction to synthesized the desired products. Structure elucidation of all the compounds BA1 to BA8 was done by using spectroscopic techniques, such as mass spectrometry, FTIR, 1HNMR, 13CNMR, and HPLC. The chemistry section meticulously outlines the synthesis procedure for a representative chalcone derivative, specifically (2Z)-1-(2H-1,3-benzodioxol-5-yl)-3-phenylprop-2-en-1-one (BA1), encompassing detailed spectral information and purification steps. In-silico investigations were utilized to investigate the drug-likeliness properties and ADMET characteristics of the developed compounds. the newly compounds exhibit the target-oriented protein interaction. The compounds were undergone antibacterial sensitivity and found that the compounds BA1, BA7 and BA8 showed the prominent results on respective species. The drug-likeness investigation involved an evaluation of various properties of the newly synthesized compounds, such as topological polar surface area, molecular weight of the compounds, logarithm of the distribution coefficient, and hydrogen bond acceptors and donors, for all synthesized compounds. These types of derivatives aid in the identification of promising candidates for further drug development. In essence, this all-encompassing study seamlessly integrates experimental synthesis, spectroscopic characterization, in silico predictions, and molecular docking to furnish a comprehensive evaluation of the potential of chalcone derivatives as ground breaking drug candidates. The discerned findings contribute valuable insights to the ongoing endeavors in developing novel compounds with diverse pharmacological activities and enhanced drug-like properties.

State of the Art in Molecular Catalysis in Europe

In this editorial, I would like to provide an overview of the eleven contributions to the Special Issue entitled “State of the Art in Molecular Catalysis in Europe”, which is part of the Organic and Polymer Chemistry Section of Catalysts [...]

Chemistry and crystal engineering.

Recent studies published in the Chemistry and crystal engineering section of IUCrJ emphasize developments both in methodology and techniques as well as the diverse range of classes of compounds being studied and of problems being tackled.

Exclusive Papers of the Editorial Board Members and Topical Advisory Panel Members of Catalysts in Section “Catalysis in Organic and Polymer Chemistry”

Herein, I would like to provide an overview of this Special Issue, published in the Organic and Polymer Chemistry Section of Catalysis, comprising contributions from 18 of the journal’s Editorial Board Members [...]

An Introduction to the Complete Blood Count for Clinical Chemists: Red Blood Cells.

The most frequently ordered laboratory test worldwide is the complete blood count (CBC). In this primer, the red blood cell test components of the CBC are introduced, followed by a discussion of the laboratory evaluation of anemia and polycythemia. As clinical chemists are increasingly tasked to direct laboratories outside of the traditional clinical chemistry sections such as hematology, expertise must be developed. This review article is a dedication to that effort.

An Introduction to the Complete Blood Count for Clinical Chemists: Platelets.

The most ordered laboratory test worldwide is the complete blood count (CBC). In this primer, an introduction to platelet testing in the context of the CBC is provided with a discussion of the laboratory evaluation of platelet abnormalities including thrombocytopenia and thrombocytosis. As clinical chemists continue to be tasked to direct laboratories outside of the traditional clinical chemistry sections such as hematology, expertise must be developed. This primer is dedicated to that effort.

Insights from semi-structured interviews on integrating artificial intelligence in clinical chemistry laboratory practices

BackgroundArtificial intelligence (AI) is gradually transforming the practises of healthcare providers. Over the last two decades, the advent of AI into numerous aspects of pathology has opened transformative possibilities in how we practise laboratory medicine. Objectives of this study were to explore how AI could impact the clinical practices of professionals working in Clinical Chemistry laboratories, while also identifying effective strategies in medical education to facilitate the required changes.MethodsFrom March to August 2022, an exploratory qualitative study was conducted at the Section of Clinical Chemistry, Department of Pathology and Laboratory Medicine, Aga Khan University, Karachi, Pakistan, in collaboration with Keele University, Newcastle, United Kingdom. Semi-structured interviews were conducted to collect information from diverse group of professionals working in Clinical Chemistry laboratories. All interviews were audio recorded and transcribed verbatim. They were asked what changes AI would involve in the laboratory, what resources would be necessary, and how medical education would assist them in adapting to the change. A content analysis was conducted, resulting in the development of codes and themes based on the analyzed data.ResultsThe interviews were analysed to identify three primary themes: perspectives and considerations for AI adoption, educational and curriculum adjustments, and implementation techniques. Although the use of diagnostic algorithms is currently limited in Pakistani Clinical Chemistry laboratories, the application of AI is expanding. All thirteen participants stated their reasons for being hesitant to use AI. Participants stressed the importance of critical aspects for effective AI deployment, the need of a collaborative integrative approach, and the need for constant horizon scanning to keep up with AI developments.ConclusionsThree primary themes related to AI adoption were identified: perspectives and considerations, educational and curriculum adjustments, and implementation techniques. The study’s findings give a sound foundation for making suggestions to clinical laboratories, scientific bodies, and national and international Clinical Chemistry and laboratory medicine organisations on how to manage pathologists’ shifting practises because of AI.

Preface

The International Conference Kliment’s days 2023 (KD2023) is a notable event held from 9-11 November 2023 in Sofia, Bulgaria. The annual scientific conference is organised by the Faculty of Biology, Sofia University “St. Kliment Ohridski”. KD2023 served as a platform for the exchange of knowledge, sharing experiences, and fostering collaboration on innovative approaches within the fields of Biodiversity and Biological Education, Molecular Biology and Biotechnology, and Ecology and Sustainable Development. The conference featured a plenary session during which esteemed speakers present the following plenary lectures:• Boris Kryštufek, Slovenian Museum of Natural History, Ljubljana, Slovenia, Back to the future: reemergence of natural history.• Ariola Bacu, Department of Biotechnology, Faculty of Natural Sciences, University of Tirana, Albania, Biological indicators & single-cell cytotoxicity sensing - lessons learned on the quality of waters.• Adele Muscolo, Department of Agraria, “Mediterranean” University, Reggio Calabria, Italy, Fertilizer produced with wastes modulates antioxidant compounds and activities in tomato.• Ioannis P. Gerothanassis, Section of Organic Chemistry & Biochemistry, Department of Chemistry, University of Ioannina, Greece, Ligand-observed NMR: principles and applications in the field of biocatalysed reactions, ligand-macromolecular interactions and investigations at the cellular level.• Miodrag Stojkovic, SPEBO Medical, Leskovac, Serbia, Human pluripotent stem cells – a unique tool to decipher specific cell responses, diseases, and biomarkers.• Antoaneta Trendafilova, Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria, Secondary metabolites in Inula species from the Bulgarian flora and biotechnological approaches for their accumulation (as part of the Satellite Scientific Symposium “Medicinal and Aromatic Plants for Innovative Bioactive Products - MAPBIO”).A total of 148 participants actively engaged in KD2023, which included the parallel Satellite Scientific Symposium (MAPBIO). In addition to the plenary lectures, the conference featured 16 oral presentations delivered by a diverse group comprising four foreign authors, twelve Bulgarian authors, including five young scientists and PhD students. During the poster session, over 112 poster presentations were presented with over 200 participants, encompassing 15 foreign authors and 76 young scientists, students and PhD students. Additional information about the KD2023, including program, book of abstracts, etc. can be found on the official website of the conference: https://www.biofac.info.The successful execution of KD2023 was made possible through the support of the University Science Fund, as well as the dedicated efforts of the scientific and organizing committee. The active involvement of student volunteers in the event, along with the contributions of all third parties, played a crucial role in ensuring the event’s success.We are delighted to note the widespread resonance of the event within the scientific community, drawing participants from a diverse range of countries, including Albania, Slovenia, Greece, Italy, the Republic of Kosovo, the Republic of North Macedonia, Serbia, Türkiye, etc. The conference also attracted participants from various Universities and institutions in Bulgaria.The use of the Morressier platform facilitated a seamless reviewing process, showcasing the responsive collaboration between the editorial team, reviewers, participants, and the Morressier team.List of Editors, Conference Committee are available in this Pdf.

Impact of a Low-Stakes Assessments Model with Retake in General Chemistry: Connecting to Student Attitudes and Self-Concept

Across a variety of fields, the use of low-stakes assessments has led to reductions in achievement gaps and improved student success. Here, we probe the use of a low-stakes assessment model with a retake option for failed quizzes in a two-semester general chemistry sequence. We find that the quiz-retake rate in general chemistry II was significantly higher for students who had completed a retake in a general chemistry I section, and the percentage of students who failed at least one quiz in general chemistry I but passed all quizzes in general chemistry II was significantly higher for students who had retaken at least one quiz in general chemistry I. However, across both semesters only 40% of students who failed a quiz and were offered a retake completed one. To examine this trend, we probed a connection to student attitudes and self-concept. As instruments, we used version 2 of the Attitudes towards Chemistry Subject Inventory (ASCIv2) and the Chemistry Subject Concept Inventory (CSCI), which were administered across all sections of our general chemistry I course in the fall 2021 semester, and the results subjected to confirmatory factor analysis. Two sections employed low-stakes assessments (quizzes), with one section offering a retake option, while the remaining two used a traditional assessment pattern of five exams. The instruments were applied again for the quiz-retake section of general chemistry II, affording a longitudinal comparison of students common to both sections. In a pairwise comparison, we find significant increases in factors corresponding to Intellectual Accessibility and Chemistry Self-Concept for students in the quiz-retake sections across semesters, with the former more pronounced for men and the latter for women. We take these results to provide additional data supporting the benefit of low-stakes assessments with a retake option, that may be particularly impactful for women in chemistry.

Andrew David McLachlan. 25 January 1935—8 July 2022

Andrew McLachlan enjoyed a wide-ranging career, starting as a theoretical chemist and ending as a molecular biologist. After reading physics as an undergraduate at Trinity College, Cambridge, he joined the Theoretical Chemistry Section of the Chemistry Department to study for a PhD. His work on electron spin resonance then led to his election as a research fellow at Trinity. Following postdoctoral work in the United States, he returned to Cambridge as a college lecturer in physics at Trinity and was eventually appointed a university lecturer in chemistry. Despite a productive research programme in various aspects of theoretical chemistry, he decided that a move into the newly developing subject of molecular biology would provide an exciting opportunity. Accordingly, in 1967 he accepted an offer to join the Medical Research Council Laboratory of Molecular Biology. The initial plan was to work on the mechanism of oxygen uptake by haemoglobin, but he quickly became interested in wider problems of protein structure. In particular, he developed methods for aligning the sequences of different proteins and for detecting repeated sequences and motifs, leading to an interest in the evolution of protein sequences. In collaboration with others, he applied his methods to a wide range of proteins, providing important understanding of their structures and relationships.

THE SIGNIFICANCE OF THE CHEMICAL COMPONENT "MEDICAL CHEMISTRY" IN THE PROFESSIONAL TRAINING OF THE FUTURE DOCTOR

Reforming the health care system is an integral part of our country's socio-economic transformations. Orientation towards new forms of health care provision involves improving the system of future doctors training by approaching it to international educational standards. In the system of professional doctor’s training, the study of chemical disciplines is an inseparable part of the educational process, because basic knowledge is the foundation for a number of the clinically essential disciplines. Therefore, the purpose of the article was to reveal the peculiarities of the formation of professional competences of future doctors in the process of studying the discipline "Medical Chemistry". In accordance with the requirements of the curriculum "Medicine" of the second (master's) level of higher education in the specialty 222 "Medicine", the field of knowledge 22 "Healthcare" The educational discipline "Medical chemistry" is studied over the first semester of the first year of study. The discipline covers the chemical bases of the processes of life of a living organism, which are ruled by the main chemical patterns. Medical chemistry also focuses on the structure and reactivity of the most important biologically active molecules, the theory of chemical bonding in complex compounds of biometals and bioligans, and the role of biogenic elements in the body functions. The discipline explains the processes that occur at the molecular and submolecular levels, as causes of various forms of diseases and the specificity of hereditary signs originate at those levels. The chemical component "Medical Chemistry" is based on the study of bioorganic chemistry students, medical and biological physics, medical biology and integrated with these disciplines; it makes the ground for deeper understanding of physiology, pathophysiology, biological chemistry, pharmacology and toxicology, hygienic disciplines and ecology. Thus, the discipline "Medical Chemistry" is an adapted version of the classical model of a chemical course that contains separate sections of general, inorganic, analytical, physical, and colloidal chemistry. Its primary goal is to equip future highly qualified doctors with theoretical knowledge and practical skills important for their professional development

ПУТИ СОВЕРШЕНСТВОВАНИЯ ОРГАНИЗАЦИИ ОБРАЗОВАТЕЛЬНОГО ПРОЦЕССА ПРИ ИЗУЧЕНИИ ИНТЕГРИРОВАННОГО КУРСА ХИМИИ СТУДЕНТАМИ МЕДИЦИНСКИХ И ФАРМАЦЕВТИЧЕСКИХ ИНСТИТУТОВ

Methods for improving the system of higher education cause the need not only to increase the level of teaching, but also to form students' real interest in the subject being studied. At PMGMU them. I.M. Sechenov, at the medical, pharmaceutical, pediatric and dental faculties an integrated course of chemistry is being studied, which includes sections of analytical, physical, inorganic, organic, colloidal and biological chemistry. The process of increasing students' interest in the subject involves the use of forms of work both directly from the teacher with students, and independent work of students, which requires an approach. New relationships are established between students and teachers. There is a tendency to conduct practical and seminar classes, which is based on a professional and thorough understanding of the issues under discussion, both on the part of the teacher and on the part of students. [one] One of the main tasks of modern education, in our opinion, is the formation of students' ability to acquire knowledge, improve it, implement a creative approach to solving scientific problems, and be the initiators of new ideas. The purpose of this work is to evaluate the effectiveness of independent research work of students of medical areas of training in the development of an integrated course of chemistry. Great attention in the study of the integrated course of chemistry is given to the independent work of students. Since classroom and lecture hours are reduced, active and full-fledged work in practical classes and seminars is possible only with intensive self-preparation for classes. In our opinion, the importance in the system of formation of professional knowledge of students and their interest in the discipline under study is multi-level training. [2]

Holoreact: chemistry experiment game with hologram based to enhance learning on senior high school level

The survey conducted on 104 students from 14 schools through online questionnaires found that students considered chemistry as a complex subject. This is also supported by the declining score result from chemistry's National Examination, specifically in the analytic chemistry section for the past three years. Based on the survey, students were interested in learning chemistry through an experiment hologram-based game because it is more immersive and easier to observe. Hence a chemistry experiment hologram-based game is made using the ELEKTRA method, which aims to teach high-school chemistry concepts for analytic chemistry. The test result from students showed an increase of understanding for 47% - 62% in both pre and post-experiment quiz scores. Based on the expert's interview result, the game's content has been compatible with the current high school curriculum.

Assessment of Micronutrient Content and Strategies for Improvement of Micronutrient Status in the Soils of Bhandara Tehsil, Maharashtra, India

The study was undertaken to determine the available micro-nutrient status of the Bhandara tehsil of Maharashtra with the help of GPS-based one hundred-and-five soil samples during the period of 2021-2022 from paddy growing fields. Samples were analyzed at the Soil Science and Agricultural Chemistry Section, College of Agriculture, Nagpur. The results revealed that soils were clay loam to sandy clay loam in texture. The study area was slightly acidic to slightly alkaline and non-saline in reaction. The mean values of 0.42 mg kg-1, 5.44 mg kg-1, 6.39 mg kg-1, 0.98 mg kg-1, and 0.90 mg kg-1 for Zn, Fe, Mn, Cu and B respectively, were recorded. The soil nutrient index values showed that available Zn was low; available Fe was moderate; available Mn and B were moderately high; and available Cu was high. The farmers of the study area mostly adopt improper nutrient management practices which might have resulted in poor fertility status in the area. Taking these things into consideration, a data-driven Decision Support System (DSS) on micronutrient management in soil has been given. To address this problem, farmers of Bhandara tehsil may use micronutrient fertilizers or implement soil management practices that promote the uptake and availability of micronutrients to plants.

Catalysis in Plastics for the 21st Century

For this Special Issue, which is part of the Organic and Polymer Chemistry Section, we would like to present the following editorial message [...]

Chemistry in dentistry

Annotation. The medical chemistry course for medical university students include separate sections of inorganic, analytical, physical and colloidal chemistry. Medical chemistry as an educational discipline lays the foundations for students to study medical and biological disciplines of general training which include biological chemistry, normal physiology, pathological physiology, pharmacology, as well as professional training disciplines – orthopedic, therapeutic and surgical dentistry. The purpose of the work was to reveal the possibilities of the subject “Medical Chemistry” for the development of the personality of a dental student’s, their acquisition of practical skills, the formation of the foundations of chemical competence in the future dentist. The following materials were used when writing the article: Educational and professional program “Dentistry” (Vinnytsia, 2021), a methodical manual created by the teachers of the Department of Biological and General Chemistry “Chemistry in Dentistry”, a workbook on medical chemistry for students of the Faculty of Dentistry, as well as developed test control before practical classes with presentation of laboratory works. The article describes the role of s-, p- and d- elements, organic substances in the processes occurring in the oral cavity, as well as in the treatment and prevention of dental diseases. The contribution of electrochemical processes in the development of dental pathology is considered. Along with this, the need to use various electrochemical methods (electrophoresis and iontophoresis) to prevent and to treat the diseases of the oral cavity is explained. Thus, knowledge of chemical processes and interactions is necessary to understand the principles of chemical action of drugs, chemical interactions between the oral environment and dental material. Which makes it possible to ensure an effective and safe treatment process.

Relative potential of Rhizobium sp for improving the rice-wheat crop in the semi-arid regions

Soil Microbiologists have been concentrating on manipulation of rhizosphere microbes in cereals, but many researchers have reported that rhizobia can act as plant growth promoting rhizobacteria (PGPR). Rhizobium species impacted the crop ontogeny by root / endophytic colonization, producing phytohormones, efficient nutrient use and nutrient solubilization / mineralization. Field studies were performed at Soil Bacteriology Section and Soil Chemistry Section, Faisalabad to assess the comparative potential of Rhizobium species for promoting the growth, yield of wheat and rice. Auxin biosynthesis potential of isolates of Rhizobium species (mung (Vigna radiata), berseem (Trifolium alexandrinum), chickpea (Cicer arietinum), lentil (Lens culinaris) and peanut (Arachis hypogaea)) was determined and isolates of each species having higher values were used for field experiments. Assay for root / shoot elongation, root colonization in plates were carried out under controlled conditions. The rhizosphere soil of wheat and rice were assayed for the Indole Acedic Acid (IAA) content 15 and 30 days after germination / transplanting, respectively. Results revealed that significant increase was observed in the yield parameters of wheat and rice. Highest wheat grains were produced i.e., 4917 kg ha-1 with Rhizobium sp of mungbean (Mb3) followed by 4823 with Rhizobium sp of berseem (Br3) than control i.e., 4500 kg ha-1. Similarly, the maximum paddy yield i.e., 4667 kg ha-1 with Rhizobium sp of mungbean (Mb3) followed by 4625 Rhizobium sp of berseem (Br3) inoculation was obtained as compared to control i.e., 4208 kg ha-1. Other physical parameters of wheat and rice also showed positive response to inoculation and have elevated levels of IAA in the rhizosphere of inoculated treatments. Results clearly demonstrated that Rhizobium species increased the yield of rice and wheat.

The Impact of Total Automaton on the Clinical Laboratory Workforce: A Case Study.

BackgroundThere has been a significant concern that total automation can decrease the need for laboratory personnel at all levels. The objective of this study was to investigate the impact of total laboratory automation on the clinical laboratory workforce.MethodsA one-year data including the demographical features of laboratory workforce and technical productivity of laboratory tests were provided by two medical laboratory departments of similar profile and different equipment setup; one adopting a total automation system and the other utilizing discrete analysis system. The technical productivities of the two laboratories were compared and statistically tested.ResultsA similar technical productivity per single laboratory worker was noted in the hematology section in each of the two sites with no significant difference (average odd radio = 0.9, p = 0.79). However, with total automation, the number of tests performed per single worker has increased to an average of 1.4 and 3.7 times with total automation in the clinical chemistry and serology sections, respectively (p ≤ 0.001).ConclusionTotal laboratory automation improves the productivity of the laboratory, leading to a decreased laboratory workforce. The laboratory workload has increased steadily therefore, the existing laboratory workforce, in the absence of automation, could not have been able to maintain the current volume of service. Adoption of automation reduces repetitive manual labor, thereby allowing the redefinition of the job roles of the laboratory workforce. TLA is ideal for laboratories that suffer from workforce shortages or managing high volume testing with less staff.

Topological Properties of Concealed Non-Kekulean Benzenoid Hydrocarbon

A topological descriptor is regarded as a numerical parameter derived by using mathematical tools from the molecular graph of different chemical structures. The chemical graph theory is a paramount section of mathematical chemistry. In this section, there are many topological parameters, that have very useful characteristics to study the molecular structure of chemicals. In this article, we investigate topological indices of concealed non-kekulean benzenoid hydrocarbon graph. We will compute general Randic index, general sum connectivity index, sum connectivity index, general version of harmonic index, harmonic index, first, second and third Zagreb indices, SK, SK 1, SK 2 indices, augmented Zagreb index, atomic bond connectivity index, geometric arithmetic index, first and second gourava indices, first and second hyper-gourava indices and 4th version of atomic bond connectivity, 5th version of geometric arithmetic index, and the Sanskurti index.

Jonathan Kurland

Jonathan Kurland, 82, died Sept. 21, 2021, in Pittsburgh. “A 60-year member of the American Chemical Society, Jon had a research and development career for Union Carbide that included process safety technology and basic research, resulting in several patents. With expertise in oxidation and free-radical chemistry, he became involved in atmospheric science, collaborating with industry peers, government agencies, and academic researchers as a research leader at Dow Chemical following its acquisition of Union Carbide. In retirement he contributed to the atmospheric chemistry section of the 5th edition of Chemistry: The Molecular Nature of Matter and Change by Martin S. Silberberg (2009), an opportunity facilitated by his wife Dorothy’s longtime role as accuracy checker.”—Brenda Kurland, daughter Most recent title: Research leader, Dow Chemical Education: BA, chemistry, University of Pennsylvania, 1960; PhD, chemistry, Harvard University, 1968 Survivors: Wife, Dorothy; daughter, Brenda; son, Zelig To recognize your late loved one or colleague, submit