ABSTRACT
Computational organic chemistry has become a valuable tool in the field of bioorthogonal chemistry, offering insights and aiding in the progression of this branch of chemistry. In this review, I present an overview of computational work in this field, including an exploration of both the primary computational analysis methods used and their application in the main areas of bioorthogonal chemistry: (3 + 2) and [4 + 2] cycloadditions. In the context of (3 + 2) cycloadditions, detailed studies of electronic effects have informed the evolution of cycloalkyne/1,3-dipole cycloadditions. Through computational techniques, researchers have found ways to adjust the electronic structure via hyperconjugation to enhance reactions without compromising stability. For [4 + 2] cycloadditions, methods such as distortion/interaction analysis and energy decomposition analysis have been beneficial, leading to the development of bioorthogonal reactants with improved reactivity and the creation of orthogonal reaction pairs. To conclude, I touch upon the emerging fields of cheminformatics and machine learning, which promise to play a role in future reaction discovery and optimization.
Subject(s)
Cycloaddition Reaction , Chemistry, Organic/methods , Computational Chemistry , Machine LearningABSTRACT
Natural products are substances found in nature that have not been significantly modified by humans [...].
Subject(s)
Biological Products , Humans , Biological Products/pharmacology , Chemistry, OrganicABSTRACT
A simple, reliable, and efficient method for the gram-scale chemical synthesis of pyrimidine nucleosides functionalized with C5-carboxyl, nitrile, ester, amide, or amidine, starting from unprotected uridine and cytidine, is described. The protocol involves the synthesis of 5-trifluoromethyluridine and 5-trifluoromethylcytidine with Langlois reagent (CF3 SO2 Na) in the presence of tert-butyl hydroperoxide and subsequent transformation of the CF3 group to the C5-C 'carbon substituents' under alkaline conditions. © 2024 Wiley Periodicals LLC. Basic Protocol 1: Synthesis and characterization of 5-trifluoromethyluridine (5-CF3 U) and 5-trifluoromethylcytidine (5-CF3 C) Basic Protocol 2: Conversion of 5-CF3 U and 5-CF3 C to several C5-substituted ribonucleosides.
Subject(s)
Chemistry, Organic , Pyrimidine Nucleosides , Cytidine/analogs & derivatives , Pyrimidine Nucleosides/chemical synthesis , Pyrimidine Nucleosides/chemistry , Ribonucleosides/chemistry , Uridine/analogs & derivatives , Chemistry, Organic/methodsABSTRACT
Since the discovery of the first strain in 1961 in England, MRSA, the most notorious multidrug-resistant hospital pathogen, has spread all over the world. MRSA repeatedly turned down the challenges by number of chemotherapeutics, the fruits of modern organic chemistry. Now, we are in short of effective therapeutic agents against MRSA prevailing among immuno-compromised patients in the hospital. On top of this, we recently became aware of the rise of diverse clones of MRSA, some of which have increased pathogenic potential compared to the classical hospital-associated MRSA, and the others from veterinary sources. They increased rapidly in the community, and started menacing otherwise healthy individuals by causing unexpected acute infection. This review is intended to provide a whole picture of MRSA based on its genetic makeup as a versatile pathogen and our tenacious colonizer.
Subject(s)
Humans , Adenosine , Chemistry, Organic , Chromatography, Micellar Electrokinetic Capillary , Clone Cells , Colon , England , Fruit , Methicillin , Methicillin Resistance , Methicillin-Resistant Staphylococcus aureus , Sprains and Strains , Staphylococcus , Staphylococcus aureusABSTRACT
En este trabajo se detallan las características y objetivos de la especialidad de Química de Productos Naturales, analizando los conocimientos requeridos de otras especialidades para realizar investigación en la misma. A través de un breve desarrollo histórico se puede observar la vinculación con varias ramas de la Química, como Química Orgánica, Química Biológica y Química Bioanalítica, así como Bioquímica Clínica, entre otras. Se brindan las perspectivas de esta especialidad, mostrando las tendencias en la investigación y en la industria química internacional. El trabajo multidisciplinario se evidencia en las aplicaciones presentadas en investigación.
This article is focused on the characteristics and aims of the Chemistry of Natural Products analyzing the required knowledge from other fields to carry out research. Through a brief historical development, it can be observed that it is related with various branches of Chemistry, including Organic Chemistry, Biological Chemistry and Bioanalytical Chemistry as well as Clinical Biochemistry, among others. Prospects in this field are provided, showing trends in research and in the international chemical industry. A multidisciplinar approach is evident in the research projects shown herein.
Neste trabalho sáo detalhadas as características e objetivos da especialidade de Química de Produtos Naturais, analisando os conhecimentos requeridos de outras especialidades para realizar pesquisa na mesma. Através de um breve desenvolvimento histórico é possível observar a vinculagáo com vários ramos da Química, como Química Orgánica, Química Biológica e Química Bioanalítica, bem como Bioquímica Clínica, dentre outras. Sáo oferecidas as perspectivas desta especialidade, mostrando as tendencias na pesquisa e na indústria química internacional. O trabalho multidisciplinar se evidencia nas aplicagóes apresentadas em pesquisa.
Subject(s)
Biological Products/history , Biological Products/chemistry , Argentina , Biological Products/metabolism , Chemistry/history , Chemistry, OrganicABSTRACT
La Investigación está encaminada a favorecer el aprendizaje de los compuestos orgánicos oxigenados y nitrogenados con aplicación terapéutica en los estudiantes de primer año de las carreras de Tecnología de la Salud en la Filial de Ciencias Médicas de Manzanillo. La investigación se orientó hacia el objetivo siguiente: Elaboración de una hipermedia para el aprendizaje de los compuestos orgánicos oxigenados y nitrogenados con aplicación terapéutica en los procederes profesionales de los estudiantes de las carreras de Tecnología de la Salud. La hipermedia propuesta tiene como núcleo la relación compuestos orgánicos- potencialidad-aplicación terapéutica de los compuestos oxigenados y nitrogenados. Una vez elaborada la hipermedia, fue sometida a su valoración mediante el enjuiciamiento de los especialistas seleccionados como expertos y aplicada en la práctica educativa mediante un experimento pedagógico, cuyos resultados evidenciaron la factibilidad e impacto positivo en el proceso de enseñanza-aprendizaje de la Química(AU)
The research was directed to facilitate the learning of oxygenated and nitrogenous organic compounds with the therapeutic application in first year students of Health Technologic Careers in the Filial Subsidiary of Medical Sciences in Manzanillo. The research was directed towards the following objective: ellaboration of a hypermedia for the learning of the oxygenated and nitrogenous organic compounds with therapeutic application in the professional behavior of the students of Health Technologies. The hypermedia proposed has as the main core the relation organic compounds therapeutic -potentiality application of the oxygenated and nitrogenous compounds. After the hipermedia was done it was valued through selected specialists like experts and applied in the educational practice through a pedagogical experiment which results evidenced the feasibility and positive impact in the teaching learning process of Chemistry(EU)
Subject(s)
Chemistry, Organic/education , Learning , Hypermedia/trends , Communications MediaABSTRACT
La pulpa dental contiene tejido conectivo rico en proteínas, mayormente colágeno. El objetivo de este trabajo fue describir un método de purificación de componentes orgánicos pulpares humanos y bovinos, vital y necrótico para validar el modelo experimental bovino. Se prepararon extractos con 50 mg de fracción media de pulpas unirradiculares, 20 humanas o 1 bovina, en 500 µL de Tris-HCl 50 mM pH 7,4, floruro de fenil metil sulfonilo 1mM e hidrocloruro de benzamidina 5 mM frío. Se homogeneizó y centrifugó a 10000 rpm. Los sobrenadantes fueron parcialmente purificados con sulfato de protamina 1%, los sedimentos resuspendidos y dializados 2 horas con recambio en acetato de sodio 500 mM pH 6. Se determinaron proteínas, hidroxiprolina e hidratos de carbono, y se calculó el rendimiento según el contenido de hidroxiprolina. Se aplicó electroforesis en geles de poliacrilamida. Se encontró mayor contenido orgánico en tejido humano que en bovino, y en vital que en necrótico. Por hidroxiprolina/proteínas y rendimiento, el extracto bovino contendría mayor proporción de colágeno. En pulpas humanas se obtuvieron bandas a 78 y 80 kDa, y en bovinas a 74 y 76 kDa. No hubo diferencias entre tejido vital y necrótico. Las evidencias cuali y cuantitativas expresadas validarían al modelo bovino en investigaciones endodónticas.
The dental pulp contains connective tissue and is rich in proteins, mainly collagen. The aim of this study was to describe a purification method for organic compounds of human and bovine pulp tissues, either vital as necrotic, in order to validate the experimental bovine model. Extracts of 50 mg of the middle fraction of one root pulp teeth, 20 humans or 1 bovine, in 500 µL of cold 50 mM Tris - HCl pH 7.4, 1 mM phenyl methyl sulfonyl fluoride and 5 mM benzamidine hydrochloride were prepared. Extracts were homogenized and centrifuged at 10000 rpm. Supernatants were partially purified with 1% protamine sulphate, sediments re-suspended and dialyzed during 2 hours with a spare in 500 mM sodium acetate pH 6. Proteins, hydroxiproline and carbohydrates were determined, and the yield of the process was calculated according to the hydroxiproline content. Poliacrylamide gel electrophoresis was applied. A greater organic content was found in human than in bovine tissue, and in vital rather than in the necrotic one. Hydroxyproline/ proteins and yield evidenced that bovine extract would contain a larger proportion of collagen. Bands at 78 and 80 kDa in human pulp and at 74 and 76 kDa in the bovine tissue were observed. There was no difference between vital and necrotic tissues. The qualitative and quantitative evidences expressed in this work would validate the bovine research endodontic model.
A polpa dentária contém tecido conectivo rico em proteínas, na sua maioria colágeno. O objetivo deste trabalho foi descrever um método de puriIcação de componentes orgânicos da polpa dos humanos e bovinos, vitales e necróticos para validar o modelo experimental bovino. Foram preparados extratos com 50 mg de fração média de polpas unirradiculares, 20 humanas ou 1 bovina em 500 µL de Tris-HCl 50 mM pH 7,4, fenil-metil-sulfonil Juoreto 1 mM e hidrocloreto de benzamidina 5 mM frio. Foi homogeneizado e centrifugado a 10.000 rpm. Os sobrenadantes foram parcialmente puriIcados com sulfatos de protamina 1%, os sedimentos ressuspensos e dialisados 2 horas com recâmbio em acetato de sódio 500 mM pH 6. Foram determinadas proteínas, hidroxiprolina e hidratos de carbono e se calculou o rendimento conforme o conteúdo de hidroxiprolina. Foi aplicada eletroforese em géis de poliacrilamida. Maior conteúdo orgânico foi encontrado em tecido humano que em bovino e em vital que em necrótico. Por hidroxiprolina/proteínas e rendimento, o extrato bovino conteria maior proporção de colágeno. Em polpas humanas foram obtidas faixas a 78 e 80 kDa e em bovinas a 74 e 76 kDa. Não houve diferenças entre tecido vital e necrótico. As evidências qualitativas e quantitativas expressas validariam o modelo bovino em pesquisas endodônticas.
Subject(s)
Humans , Animals , Male , Female , Adolescent , Adult , Carbohydrates , Dental Pulp , Hydroxyproline , Proteins , Chemistry, Organic , Dental Pulp/chemistry , Specimen HandlingABSTRACT
La necesidad de motivación del alumno, además de la adaptación de la actual enseñanza a los créditosECTS, han sido los motores que nos han llevado a proponer el uso de una aplicación web denominadaSciFinder en la enseñanza de la Química Orgánica. Se trata de una herramienta imprescindible en lainvestigación avanzada que se utiliza en cualquier laboratorio de síntesis química.La Universidad de Granada dispone de una suscripción que permite 6 usos simultáneos a la que elalumno puede acceder a través de un acceso directo a SciFinder on Web en el sólo es necesarioregistrarse como usuario.Permitir al alumno transportarse a un laboratorio virtual es una de las múltiples posibilidades queofrece esta aplicación web ayudándoles a complementar los conocimientos científicos básicos que sehan explicado en clase.Durante el desarrollo de los distintos temas que componen la asignatura se plantearán reaccionesconcretas que el alumno deberá ampliar con la información que esta aplicación les proporciona:reactivos empleados en dichas reaccionescondiciones de reacción (estequiometría, tiempo, temperatura )bibliografía actual.Al final del curso académico se evaluará esta nueva experiencia mediante encuestas de opinión delalumnado para determinar dos aspectos fundamentales de la misma, el aumento de interés por laasignatura durante el desarrollo del trabajo y la dificultad en la realización del mismo(AU)
The need to motivate the students, besides adapting the teaching to the ECTS credits, have been thedriving force that leads us to propose the use of a web application called Sci Finder in the education ofOrganic Chemistry. It is an essential tool used in any advanced research laboratory of syntheticchemistry.The University of Granada provides a subscription with 6 simultaneous accesses. The students mayaccede directly to the SciFinder on Web being only necessary the registration as users.One of the many possibilities that offers this web application allows to the student be transported to avirtual laboratory and complement the basic scientific knowledge explained in class.During the development of the different topics, specific reactions will be presented to the student andthey may increase the information by using this application:reagents of the reactionsreaction conditions (stoichiometry, time, temperature )up-to-date bibliographyAt the end of the academic year this new experience will be evaluate through opinion poll to thestudent in order to determinate two essential aspect, the interest increase for the subject during thedevelopment of this work and the difficulty in carrying out it(AU)
Subject(s)
Humans , Male , Female , Chemistry, Organic/education , Education, Pharmacy/methods , Teaching/methods , Teaching Materials , Motivation , Socioeconomic Survey , Teaching/organization & administration , Teaching/trends , 50069ABSTRACT
La Universidad de Granada, dentro del Plan Estratégico y el Contrato Programa 2007-2011 de lasUniversidades Públicas de Andalucía puso en marcha la convocatoria de apoyo a la formación delprofesorado principiante y mejora de la docencia por el Vicerrectorado para la Garantía de la Calidad(http://calidad.ugr.es/pages/secretariados/form_apoyo_calidad/apoyo_formacion_principiante/convocatoria). En el proyecto participan 15 profesores, 5 profesores experimentados y 10 profesores novelesde seis departamentos diferentes.. Entre los objetivos se incluye la optimización de la actividaddocente de profesorado principiante. En este sentido se estudió la situación en el nuevo plan de estudiode Grado en Farmacia de las asignaturas que dichos profesores impartimos, así como la relación entreellas y la posible existencia de solapamientos de contenidos docentes. Las fichas docentes muestranciertos solapamientos de competencias y carencias en algunos casos. Esto supuso una revisiónexhaustiva para llevar a cabo una correcta coordinación entre los profesores que le permita alalumnado un aprendizaje organizado y coherente(AU)
The University of Granada, inside the Strategic Plan and the Contract Program 2007-2011 of thePublic Universities of Andalusia started a public call to improve the formation of young lecturers andthe teaching activity(http://calidad.ugr.es/pages/secretariados/form_apoyo_calidad/apoyo_formacion_principiante/convocatoria). In the project there take part 15 lecturers, 5 experienced and 10 young lecturers from sixdifferent departments. Within the objectives it is included the optimisation of the teaching activity ofyoung lecturers. In this sense, it was studied the situation of the subjects that the above mentionedlecturers give within the new degree in Pharmacy, as well as the relation between they and the possibleexistence of any overlapping in the contents. The teaching contents showed the existence of certainoverlapping within competences and deficiencies in some cases. This supposed an exhaustive reviewto carry out the correct coordination between the different lecturers so that it will allow the organizedand coherent learning of the students(AU)
Subject(s)
Humans , Male , Female , Education, Pharmacy/methods , Faculty , Chemistry, Organic/education , Anatomy/education , Histology/education , Biochemistry/education , Education, Pharmacy/organization & administration , Education, Pharmacy/trends , Molecular Biology/education , Microbiology/education , Food Analysis/methodsABSTRACT
A 22-year-old woman was referred to our emergency department for the treatment of a chemical injury on her arm. She had accidentally spilled 99% trifluoroacetic anhydride (TFAA) over her left forearm during an organic chemistry experiment. She visited a primary care unit, and then she was referred to our hospital for inactivation of the released fluoride ions. Her skin lesions were different from those caused by hydrofluoric acid (HF) injury. The injured area showed painful whitish maculae and patchy areas with accentuated rim. No vesiculation and bulla formation was detected. We intradermally injected a 5% solution of calcium through a 24-gauge needle into the burned skin. After the injection, she complained of more severe pain. Although TFAA contains fluorine, it does not release free fluoride ions on contact with the skin, unlike HF. In fact, application of calcium gluconate for TFAA burns is not recommended. Rather, it should be avoided since it increases pain and local abscess formation.
Subject(s)
Female , Humans , Young Adult , Abscess , Acetic Anhydrides , Arm , Blister , Burns , Burns, Chemical , Calcium , Calcium Gluconate , Chemistry, Organic , Emergencies , Fluorides , Fluorine , Fluoroacetates , Forearm , Gluconates , Hydrofluoric Acid , Ions , Needles , Primary Health Care , Skin , Trifluoroacetic AcidABSTRACT
There are several procedures for the chemical discovery and design of new drugs from the point of view of the pharmaceutical or medicinal chemistry. They range from classical methods to the very new ones, such as molecular modeling or high throughput screening. In this review, we will consider some historical approaches based on the screening of natural products, the chances for luck, the systematic screening of new chemical entities and serendipity. Another group comprises rational design, as in the case of metabolic pathways, conformation versus configuration and, finally, a brief description on available new targets to be carried out. In each approach, the structure of some examples of clinical interest will be shown (AU)
Subject(s)
Humans , Animals , Antineoplastic Agents/history , Biological Products/chemistry , Chemistry, Organic , Chemistry, Pharmaceutical/history , Drug Evaluation, Preclinical , Pharmaceutical Preparations , History, 20th Century , Pharmaceutical Preparations/chemistry , Technology, PharmaceuticalABSTRACT
La adopción de sistemas de producción más intensivos por los agricultores, en Venezuela, puede conducir a la aparición de deficiencias de cobre en el campo. Actualmente no se dispone en el país de un método de análisis calibrado para el diagnóstico de Cu disponible para las plantas. El objetivo de este trabajo fue evaluar cinco soluciones extractoras de Cu: DTPA, DTPA-HCl, EDTA, HCl y Mehlich 1, en experimentos de invernadero usando suelos ácidos y maíz como planta indicadora. La cantidad de Cu extraído con DTPA-HCl, DTPA y EDTA se correlacionó positivamente con la arcilla, materia orgánica, pH y capacidad de intercambio catiónico de los suelos. El poder de predicción de las soluciones extractoras se estimó por medio del coeficiente de determinación y se encontró que la capacidad para separar los suelos que responden al Cu de los que no responden fue de 69 por ciento para DTPA-HCL y DTPA, 56 por ciento para el HCl, 55 por ciento para EDTA y 51 por ciento para Mehlich 1. Los resultados sugieren que las soluciones extractoras DTPA-HCl y DTPA pueden ser utilizadas para la determinación de las deficiencias de Cu en suelos ácidos