Influence of Roasting Process in Six Coffee Arabica Cultivars
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Structure-Based Discovery and Synthesis of Potential Transketolase Inhibitors
Supplementary Materials Structure-Based Discovery and Synthesis of Potential Transketolase Inhibitors Jingqian Huo 1,†, Bin Zhao 2,†, Zhe Zhang 1, Jihong Xing 3, Jinlin Zhang 1,*, Jingao Dong 1,3,* and Zhijin Fan 2,4,* 1 College of Plant Protection, Agricultural University of Hebei, Baoding 071001, China; [email protected] (J.H.); [email protected] (Z.Z.) 2 State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071, P. R. China; [email protected] 3 College of life science, Agricultural University of Hebei, Baoding 071000, China; [email protected] 4 Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China * Correspondence: [email protected] (J.Z.); [email protected] (J.D.); [email protected] (Z.F.) † These authors contributed equally to this work. Table of Contents Table S1. The docking affinity of the compounds with transketolase. Figure S1. The binding mode between the small molecules and transketolase. Figure S2. Molecular structure of compound 4b. The appearance, yields, melting points and spectral data of the synthesized compounds. Table S1. The docking affinity of the compounds with transketolase ZINC Affinity ZINC Affinity ZINC Affinity ZINC Affinity ZINC Affinity Compd. (kcal/mol) Compd. (kcal/mol) Compd. (kcal/mol) Compd. (kcal/mol) Compd. (kcal/mol) 12007063 -9.1 05776152 -8.7 12929396 -8.6 67603588 -8.5 41585313 -8.5 19961402 -9 72020240 -8.7 95353804 -8.6 72472311 -8.5 46127235 -8.5 12126699 -9 16283531 -8.7 95353805 -8.6 72472321 -8.5 49169766 -8.5 23186631 -8.8 08654961 -8.6 95381421 -8.6 72472332 -8.5 05175849 -8.5 12130512 -8.8 58191888 -8.6 12130884 -8.6 21941633 -8.5 19706239 -8.5 Molecules 2018, 23, 2116; doi:10.3390/molecules23092116 www.mdpi.com/journal/molecules Molecules 2018, 23, 2116 2 of 11 a b c d e f Figure S1. -
Benzofuran Synthesis Through Iodocyclization Reactions: Recent Advances
MOJ Bioorganic & Organic Chemistry Mini Review Open Access Benzofuran synthesis through iodocyclization reactions: recent advances Abstract Volume 1 Issue 7 - 2017 Recent advancements (2014-17) in the benzofuran synthesis through iodocyclization Saurabh Mehta have been summarized. The successful use of various iodinating agents, bases, additives Department of Applied Chemistry, Delhi Technological etc. make iodocyclization a versatile and efficient methodology. The methodology has University, India been applied for the synthesis of more complex benzofuran derivatives, and may open interesting avenues in the area of heterocyclic chemistry (Figure 1). Correspondence: Saurabh Mehta, Department of Applied O-LG Chemistry, Delhi Technological University, Bawana Road, Delhi, + O R1 I 1 2 110042 India, Tel +9188 0066 5868, R R Email [email protected], [email protected] R2 I Received: December 17, 2017 | Published: December 29, 2017 LG = H, Me or other Protecting group 1 R = H, Me, OMe, I, CO2Me, etc. R2 = H, aryl, alkyl, alkenyl, etc. Figure 1 Keywords: annulations, alkyne, benzofuran, iodocyclization, heterocycle Introduction derivatives were obtained in high yields (84%−100%) under mild conditions. The authors demonstrated that the choice of bis(2,4,6- Benzo[b]furan is a privileged heterocyclic scaffold. Several collidine)iodonium hexafluorophosphate [I(coll)2PF6] as the compounds containing this scaffold have interesting biological iodinating agent was necessary for the success of the reaction. Also, 1 activities, such as anti-cancer, anti-viral, anti-inflammatory, etc. Few the ethoxyethyl ether group acted as a protecting group as well as a 2 derivatives are even used as commercial drugs, such as Amiodarone, good leaving group. -
A SCF MO Treatment of Some Tropone Derivatives* M
CROATICA CHEMICA ACTA 42 (1 97 0) 1 <CCA-565 539.19:547.5 Original Scientific Paper A SCF MO Treatment of Some Tropone Derivatives* M. J. S. Dewar and N. Trinajstić** Department of Chemistry, The University of Texas, Austin, Texas 78712, U.S.A. R e c e iv e d A u g u s t 9, 1969 Recent work in these laboratories has led to the development of a semiempirical SCF MO treatment which seems to give extremely good results for ground States of conjugated molecules of ali kinds composed of carbon, hydrogen, nitrogen and oxygen. We have now applied this treatment to a problem of current interest, namely the structures of tropolone and tropone deri vatives. The calculations lead to the conclusion that neither of these ring systems is in itself aromatic, while tropone is now re- cognized to be polyenoid, tropolone still seems to be generally regarded as aromatic. This belief, however, arose from the behavior of tropolone derivatives in strong acid solution, where they exist as hydroxy tropylium derivatives, or in alkali where they form mesomeric anions. Calculated heats of formation, resonance ener- gies, and bond lengths are reported. INTRODU CTION Some time ago one of us1 concluded on the basis of available Chemical <evidence that stipitatic acid and colchicine must contain a novel aromatic system, tropolone (I), containing a seven-membered ring. Subsequent work not only confirmed this conclusion but also led to the synthesis of tropolone2 itself, and of the related tropone3 (II); both these compounds seemed to show stability characteristics of typical aromatic systems, and it was quickly realized that this might be due to the fact that both I and II can be regarded as deri vatives of the tropylium ion, C7H7+, which Hiickel4 in 1931 had predicted to be aromatic, a prediction which has been fully confirmed.5 However although an enormous amount of experimental work has been carried out since then on the synthesis and properties of numerous tropone and tropolone derivatives, very few theoretical studies seem as yet to have been reported. -
Synthesis and Consecutive Reactions of Α-Azido Ketones: a Review
Molecules 2015, 20, 14699-14745; doi:10.3390/molecules200814699 OPEN ACCESS molecules ISSN 1420-3049 www.mdpi.com/journal/molecules Review Synthesis and Consecutive Reactions of α-Azido Ketones: A Review Sadia Faiz 1,†, Ameer Fawad Zahoor 1,*, Nasir Rasool 1,†, Muhammad Yousaf 1,†, Asim Mansha 1,†, Muhammad Zia-Ul-Haq 2,† and Hawa Z. E. Jaafar 3,* 1 Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan, E-Mails: [email protected] (S.F.); [email protected] (N.R.); [email protected] (M.Y.); [email protected] (A.M.) 2 Office of Research, Innovation and Commercialization, Lahore College for Women University, Lahore-54600, Pakistan; E-Mail: [email protected] 3 Department of Crop Science, Faculty of Agriculture, Universiti Putra Malaysia, Serdang-43400, Selangor, Malaysia † These authors contributed equally to this work. * Authors to whom correspondence should be addressed; E-Mails: [email protected] (A.F.Z.); [email protected] (H.Z.E.J.); Tel.: +92-333-6729186 (A.F.Z.); Fax: +92-41-9201032 (A.F.Z.). Academic Editors: Richard A. Bunce, Philippe Belmont and Wim Dehaen Received: 20 April 2015 / Accepted: 3 June 2015 / Published: 13 August 2015 Abstract: This review paper covers the major synthetic approaches attempted towards the synthesis of α-azido ketones, as well as the synthetic applications/consecutive reactions of α-azido ketones. Keywords: α-azido ketones; synthetic applications; heterocycles; click reactions; drugs; azides 1. Introduction α-Azido ketones are very versatile and valuable synthetic intermediates, known for their wide variety of applications, such as in amine, imine, oxazole, pyrazole, triazole, pyrimidine, pyrazine, and amide alkaloid formation, etc. -
Heterocycles 2 Daniel Palleros
Heterocycles 2 Daniel Palleros Heterocycles 1. Structures 2. Aromaticity and Basicity 2.1 Pyrrole 2.2 Imidazole 2.3 Pyridine 2.4 Pyrimidine 2.5 Purine 3. Π-excessive and Π-deficient Heterocycles 4. Electrophilic Aromatic Substitution 5. Oxidation-Reduction 6. DNA and RNA Bases 7. Tautomers 8. H-bond Formation 9. Absorption of UV Radiation 10. Reactions and Mutations Heterocycles 3 Daniel Palleros Heterocycles Heterocycles are cyclic compounds in which one or more atoms of the ring are heteroatoms: O, N, S, P, etc. They are present in many biologically important molecules such as amino acids, nucleic acids and hormones. They are also indispensable components of pharmaceuticals and therapeutic drugs. Caffeine, sildenafil (the active ingredient in Viagra), acyclovir (an antiviral agent), clopidogrel (an antiplatelet agent) and nicotine, they all have heterocyclic systems. O CH3 N HN O O N O CH 3 N H3C N N HN N OH O S O H N N N 2 N O N N O CH3 N CH3 caffeine sildenafil acyclovir Cl S N CH3 N N H COOCH3 nicotine (S)-clopidogrel Here we will discuss the chemistry of this important group of compounds beginning with the simplest rings and continuing to more complex systems such as those present in nucleic acids. Heterocycles 4 Daniel Palleros 1. Structures Some of the most important heterocycles are shown below. Note that they have five or six-membered rings such as pyrrole and pyridine or polycyclic ring systems such as quinoline and purine. Imidazole, pyrimidine and purine play a very important role in the chemistry of nucleic acids and are highlighted. -
Coffee Induces Expression of Glucuronosyltransferases by the Aryl Hydrocarbon Receptor and Nrf2 in Liver and Stomach
GASTROENTEROLOGY 2010;139:1699–1710 Coffee Induces Expression of Glucuronosyltransferases by the Aryl Hydrocarbon Receptor and Nrf2 in Liver and Stomach SANDRA KALTHOFF, URSULA EHMER, NICOLE FREIBERG, MICHAEL P. MANNS, and CHRISTIAN P. STRASSBURG Department of Gastroenterology, Hepatology and Endocrinology, Hannover Medical School, Hannover, Germany cups of coffee daily.1 Coffee represents a readily available See editorial on page 1453. and much sought after caffeine delivery system because of the desired stimulatory effects on its consumers. How- BACKGROUND & AIMS: Coffee is one of the most ever, apart from caffeine, coffee contains a plethora of widely consumed beverages worldwide. Epidemiologic data complex organic compounds.2 Coffee represents a rich indicate that coffee consumption protects against the pro- source of phenols, polyphenols, flavanoids, and nonfla- gression of chronic liver disease and development of hepa- vanoids, a number of which have been associated with tocellular carcinoma and diabetes, but the mechanisms are antioxidant properties. A high proportion of chlorogenic not clear. UDP glucuronosyltransferases (UGT1A) are pro- acid and coffee bean flavanoids survive typical roasting teins with indirect antioxidant, cytoprotective, and genopro- temperatures of up to 230°C, but roasting also leads to tective capabilities; we examined UGT1A regulation in re- mutagenic polyaromatic hydrocarbons.2,3 Nevertheless, sponse to coffee in cultured cells and mice. METHODS: epidemiologic and study data suggest that coffee con- HepG2 and CaCo2 cells were incubated with regular, metal- sumption is associated with a decreased risk of a number or paper-filtered, decaffeinated, or instant coffee; green or of diseases. In 1986, Arnesen et al4 observed lower ␥ black tea; cocoa; or metabolic products of caffeine. -
An Update on Natural Occurrence and Biological Activity of Benzofurans
Acta Scientific MEDICAL SCIENCES (ISSN: 2582-0931) Volume 4 Issue 10 October 2020 Review Article An Update on Natural Occurrence and Biological Activity of Benzofurans Kavita Khatana* and Anjali Gupta Received: June 28, 2020 Department of Chemistry, School of Basic and Applied Sciences, Galgotias Published: September 21, 2020 University, Greater Noida, UP, India © All rights are reserved by Kavita Khatana. *Corresponding Author: Kavita Khatana, Department of Chemistry, School of Basic and Applied Sciences, Galgotias University, Greater Noida, UP, India. Graphical Abstract Figure a Abstract Benzofuran and its derivatives are the major group amongst the natural collection of biologically active heterocyclic compounds. Their wide range of pharmacological activities and imaginable applications in medicinal and pharmaceutical chemistry have at- tracted various research scholars, medicinal chemists and pharmacologists. This review emphasizes the progress and development . ofKeywords: benzofuran Benzofuran; derivatives Antioxidant; in various biological Antiviral; activities Antimicrobial; with an Anticancer update of current research findings during a decade Introduction physiological and industrial world. In reference to pharmaceutical Heterocyclic ring systems have emerged as powerful scaf- industry, over 60% of the top retailing drugs contain at least one folds for many biological evaluations. Heterocyclic compounds heterocyclic motif as a part of overall topography of the compound. Benzofurans and its derivatives are important class of heterocyclic have significant role in medicinal and pharmacological chemistry, Citation: Kavita Khatana and Anjali Gupta. “An Update on Natural Occurrence and Biological Activity of Benzofurans”. Acta Scientific Medical Sciences 4.10 (2020): 114-123. An Update on Natural Occurrence and Biological Activity of Benzofurans 115 compounds, which are known to possess various biological proper- 3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzo furan-5-yl) ties. -
How Ingredients Influence Furan and Aroma Generation in Sponge Cake Mayela Cepeda-Vázquez, Barbara Rega, Nicolas Descharles, Valérie Camel
How ingredients influence furan and aroma generation in sponge cake Mayela Cepeda-Vázquez, Barbara Rega, Nicolas Descharles, Valérie Camel To cite this version: Mayela Cepeda-Vázquez, Barbara Rega, Nicolas Descharles, Valérie Camel. How ingredients influence furan and aroma generation in sponge cake. Food Chemistry, Elsevier, 2018, 245, pp.1025 - 1033. 10.1016/j.foodchem.2017.11.069. hal-01868629 HAL Id: hal-01868629 https://hal-agroparistech.archives-ouvertes.fr/hal-01868629 Submitted on 5 Oct 2018 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. How ingredients influence furan and aroma generation in sponge cake AUTHORS Mayela Cepeda-Vázquez, Barbara Rega, Nicolas Descharles, Valérie Camel* UMR Ingénierie Procédés Aliments, AgroParisTech, Inra, Université Paris-Saclay, 91300 Massy, France * Corresponding author. AgroParisTech, 16 rue Claude Bernard, F-75231, Paris Cedex 05, France Tel. +33 (0) 1 44 08 17 25 email addresses: [email protected]; [email protected]; [email protected]; [email protected] * ABSTRACT A wide range of compounds can be formed during thermal processing of food, some of which are relevant for aroma (e.g. furfural), while others are of great health-concern (e.g. -
Further Studies on the Synthesis Of
FURTHER STUDIES ON THE SYNTHESIS OF ARYLETHMOLMINES By Robert Simonoff in Thesis submitted to the Faculty of the Graduate School of the University of Maryland in partial fulfillment of the requirements for the degree of Doctor of Philosophy 1945 UMI Number: DP70015 All rights reserved INFORMATION TO ALL USERS The quality of this reproduction is dependent upon the quality of the copy submitted. In the unlikely event that the author did not send a complete manuscript and there are missing pages, these will be noted. Also, if material had to be removed, a note will indicate the deletion. UMI Dissertation Publishing UMI DP70015 Published by ProQuest LLC (2015). Copyright in the Dissertation held by the Author. Microform Edition © ProQuest LLC. All rights reserved. This work is protected against unauthorized copying under Title 17, United States Code ProQuest ProQuest LLC. 789 East Eisenhower Parkway P.O. Box 1346 Ann Arbor, Ml 48106- 1346 ACKNOWLEDGEMENT The author wishes to express his appreciation for the encouragement and assistance given by Dr, Walter H. Hartung under whose direction this work has been carried out* TABLE OF CONTENTS Page INTRODUCTION.................................................... 1 REVIEW OF THE LITERATURE Previous Methods of Synthesis of Arylethanolamines Hydrogenolytic Debenzylation. ................. ......17 EXPERIMENTAL Synthesis of Ketones .................... .33 Synthesis of Amines.......... ........ ......... ....... ....... 38 Nitrosation of Ketones.• •«••••••.......... 40 Decomposition of Arylglyoxylohydroxamyl -
Substituent Effect on the Aromaticity of 1,3-Azole Systems
Heterocycl. Commun., Vol. 18(1), pp. 11–16, 2012 • Copyright © by Walter de Gruyter • Berlin • Boston. DOI 10.1515/hc-2011-0050 Substituent effect on the aromaticity of 1,3-azole systems Sel ç uk G ü m ü s¸ 1, * and Lemi T ü rker 2 shift (NICS) (Schleyer et al. , 1996 ), which is the computed 1 Department of Chemistry , Faculty of Sciences, value of the negative magnetic shielding at some selected Yuzuncu Yil University, 65080, Kamp ü s, Van , Turkey points in space, generally, in a ring or a cage center. Negative 2 Department of Chemistry , Faculty of Arts and Sciences, NICS values denote aromaticity (-11.5 for benzene, -11.4 for Middle East Technical University, 06531, Ankara , Turkey naphthalene) and positive NICS values denote antiaromaticity (28.8 for cyclobutadiene), whereas small NICS values indi- * Corresponding author cate non-aromaticity (-3.1 for 1,3-cyclopentadiene). NICS e-mail: [email protected] may be a useful indicator of aromaticity that usually corre- lates well with the other energetic, structural and magnetic criteria for aromaticity (Jiao and Schleyer , 1998 ; Schleyer Abstract et al. , 2000 ; Patchkovskii and Thiel , 2002 ; Quinonero et al. , 2002 ). Resonance energies and magnetic susceptibilities are The effects of substituent type and position on the aromaticity measures of the overall aromaticity of a polycyclic molecule, of certain derivatives of oxazole, imidazole and thiazole have but do not provide information about the individual rings. been theoretically investigated by using density functional However, NICS is an effective probe for local aromaticity of theory at the levels of B3LYP/6-31G(d,p) and B3LYP/6- individual rings of polycyclic systems. -
Handbook of Processing of Coffee Powder 2
PM Formalisation of Micro Food Processing Enterprises Scheme HANDBOOK OF PROCESSING OF COFFEE POWDER AATMANIRBHAR BHARAT Indian Institute of Food Processing Technology Ministry of Food Processing Industries, Government of India Pudukkottai Road, Thanjavur Tamil Nadu Indian Institute of Food Processing Technology TABLE OF CONTENTS Page No. Chapter 1: Introduction 1.1 Introduction 3 1.2 Classification of green coffee beans 3 1.3 Structure of coffee bean 5 Chapter 2: Preparation of Coffee Powder 2.1 Green bean processing 7 2.2 Physico-chemical changes in coffee 9 2.3 Coffee brewing methods 14 2.4 Classification of instant coffee powder 18 2.5 Drying techniques 19 Chapter 3: Packaging of Coffee Powder 19 3.1 Need of coffee packaging 22 3.2 Impact of packaging on indices of failure 23 3.3 Shelf life of coffee powders in different packages 23 3.4 Types of packaging material used for coffee powder 25 3.5 Aluminium foil packaging styles used for coffee powder 27 Chapter 4: Food Safety Regulations & Standards 4.1 Definitions and standards 29 4.2 Food safety 32 4.3 Labelling standards 34 PMFME Handbook of Processing of Coffee Powder 2 Indian Institute of Food Processing Technology CHAPTER 1 INTRODUCTION 1.1 INTRODUCTION Coffee was allegedly born before 1,000 A.D. when legend has it that a shepherd named Kaldi, in Caffa, Ethiopia noticed that his sheep became hyperactive after grazing on some red berries. Coffee was first introduced in Turkey during the Ottoman Empire around A.D. 1453 and coffee shops opened to the public. -
CAFFEINE Joan Kortbein, Registered Dietitian, Certified Diabetes Educator
NUTRITION NOTES | OCTOBER 2020 CAFFEINE Joan Kortbein, Registered Dietitian, Certified Diabetes Educator Did you know that more than 80% of Americans consume at least one caffeinated drink every day? Caffeine is considered a natural stimulant. You can start to feel the effect of caffeine as soon as 20 minutes after drinking a cup of coffee. Moderate caffeine intake, defined as up to 400 mg a day for adults and less than 85 mg a day for teens – although not recommended, is considered safe. This is about the same as four cups of regular coffee or 10 cans of soda – although caffeine content obviously can vary for different beverages and brands (see below). Also keep in mind the travel and coffee mugs of today are much larger than those our grandparents sipped from, so you may be consuming 2-3 actual cups of coffee in just one of your mugs. Caffeine (mg) Potential Benefits of Potential Dangers of Food/Beverage (content may vary) Moderate Caffeine Intake Excessive Caffeine Intake Coffee (1 cup) improved alertness anxiety brewed 95-100 trouble sleeping or poor better short term memory quality sleep instant 60 shortened reaction time irregular heartbeat decaf 2-12 reduced risk of Alzheimer’s Tea (1 cup) promote headaches Parkinson’s diseases brewed 45 improved mood elevated blood pressure brewed green 20 and heart rate brewed decaf 2 reduced risk of heart disease increased risk of miscarriage Colas (12 ounces) 20 more likely to engage in risky behaviors Energy drinks 80-500 Energy Shots (1 oz) 215 Current recommendations for coffee lovers is 3-5 cups daily or Chocolate Milk (1 cup) 5 less than 400 mg caffeine daily.