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Medicinal chemistry

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https://www.readbyqxmd.com/read/27913183/nmr-strategies-to-support-medicinal-chemistry-workflows-for-primary-structure-determination
#1
Paul Oguadinma, Francois Bilodeau, Steven R LaPlante
Central to drug discovery is the correct characterization of the primary structures of compounds. In general, medicinal chemists make great synthetic and characterization efforts to deliver the intended compounds. However, there are occasions which incorrect compounds are presented, such as those reported for Bosutinib and TIC10. This may be due to a variety of reasons such as uncontrolled reaction schemes, reliance on limited characterization techniques (LC-MS and/or 1D 1H NMR spectra), or even the lack of availability or knowledge of characterization strategies...
November 24, 2016: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/27913181/squarate-based-carbocyclic-nucleosides-syntheses-computational-analyses-and-anticancer-antiviral-evaluation
#2
Meijun Lu, Qing-Bin Lu, John F Honek
Squaric acid and its derivatives are versatile synthons and have demonstrated applications in medicinal chemistry, notably as non-classical bioisosteric replacements for functional groups such as carboxylic acids, alpha-amino acids, urea, guanidine, peptide bonds and phosphate/pyrophosphate linkages. Surprisingly, no reports have appeared concerning its possible application as a nucleobase substitute in nucleosides. A preliminary investigation of such an application is reported herein. 3-Amino-4-((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)amino-cyclobut-3-ene-1,2-dione, 3-((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)amino-4-methoxycyclobut-3-ene-1,2-dione, and 3-hydroxy-4-((1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl)amino-cyclobut-3-ene-1,2-dione sodium salt were synthesized...
November 23, 2016: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/27905166/50-and-more-years-of-propellane-chemistry-from-a-chemical-curiosity-to-explosive-applications-in-material-sciences-and-natural-product-chemistry
#3
Alicia Merve Dilmac, Eduard Spuling, Armin de Meijere, Stefan Bräse
Propellanes are a unique class of compounds with well over 10000 members with an inverted tetrahedral configuration featuring a weak single bond between two carbon atoms linked by three additional bridge. Not only structurally interesting, these propella-type compounds exhibit unusual reactivities. In this review, we highlight their synthesis and applications in material sciences, natural product chemistry and medicinal chemistry. We feature the chemistry of [1.1.1]propellane like the synthesis of oligomeric and polymeric structures derived from it such as bicyclo[1...
November 30, 2016: Angewandte Chemie
https://www.readbyqxmd.com/read/27904956/some-nontoxic-metal-based-drugs-for-selected-prevalent-tropical-pathogenic-diseases
#4
REVIEW
Saliu A Amolegbe, Caroline A Akinremi, Sheriff Adewuyi, Amudat Lawal, Mercy O Bamigboye, Joshua A Obaleye
Metal coordination of bioorganic compounds from both natural and synthetic products is not only gaining recognition in drug design and medicinal inorganic chemistry research, also they are being considered in the improvement of the bioactivity of drugs. What is done in this paper is a review of recent advances in the study of coordination-driven drug delivery, i.e., metal-based drugs (MBDs). The role of some late first row transition metal ions namely Fe, Cu and Zn in the biological activities of metallodrugs such as antimalarials and antimicrobials are highlighted...
November 30, 2016: Journal of Biological Inorganic Chemistry: JBIC
https://www.readbyqxmd.com/read/27902876/asymmetric-synthesis-of-optically-active-spirocyclic-indoline-scaffolds-applying-an-enantioselective-reduction-of-3h-indoles
#5
Magnus Rueping
An enantioselective synthesis of spirocyclic indoline scaffolds was achieved by applying an asymmetric iridium catalyzed hydrogenation of 3H-indoles. Low catalyst loadings and mild reaction conditions provide a broad range of differently substituted products with excellent yields and enantioselectivities. The developed methodology allows an efficient synthesis of this important spirocyclic structural motif, which is present in numerous biologically active molecules and privileged structures in medicinal chemistry...
November 30, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27899562/the-chembl-database-in-2017
#6
Anna Gaulton, Anne Hersey, Michał Nowotka, A Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman, Anneli Karlsson, María Paula Magariños, John P Overington, George Papadatos, Ines Smit, Andrew R Leach
ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since then, alongside the continued extraction of data from the medicinal chemistry literature, new sources of bioactivity data have also been added to the database. These include: deposited data sets from neglected disease screening; crop protection data; drug metabolism and disposition data and bioactivity data from patents. A number of improvements and new features have also been incorporated...
November 28, 2016: Nucleic Acids Research
https://www.readbyqxmd.com/read/27897114/ureas-applications-in-drug-design-and-development
#7
Ajit Dhananjay Jagtap, Nagendra Bharatrao Kondekar, Amit A Sadani, Ji-Wang Chern
The unique hydrogen binding capabilities of ureas make them an important functional group to make drug-target interactions and thus incorporated in small molecules displaying broad range of bioactivities. The related research and numerous excellent achievements of ureas applicability in drug design for the modulation of selectivity, stability, toxicity and pharmacokinetic profile of lead molecules have become active topic. This review aims to provide insights in to the significance of urea in drug design by summarizing successful studies of various urea derivatives as modulators biological targets (viz...
November 29, 2016: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/27897092/an-investigation-on-intermolecular-interaction-between-bis-indolyl-methane-and-hsa-and-bsa-using-multi-technique-methods
#8
Hamid Dezhampanah, Roghaye Firouzi
Bis(indolyl)methane (BIM) as one of the main active components of anticancer and antibacterial drugs is applied in medicinal and extensive area of chemistry. In this research interaction of human and bovine serum albumins, as drug carriers with BIM was investigated using spectroscopy methods and molecular modeling study. The fluorescence quenching measurements at the rage of 293 to 310 K revealed that the quenching mechanisms for human and bovine serum albumins are static and dynamic processes, respectively...
November 29, 2016: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/27896745/molecular-similarity-concepts-for-informatics-applications
#9
Jürgen Bajorath
The assessment of small molecule similarity is a central task in chemoinformatics and medicinal chemistry. A variety of molecular representations and metrics are applied to computationally evaluate and quantify molecular similarity. A critically important aspect of molecular similarity analysis in chemoinformatics and pharmaceutical research is that one is typically not interested in quantifying the degree of structural or chemical similarity between compounds per se, but rather in extrapolating from molecular similarity to property similarity...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/27896476/medicinal-chemistry-of-the-noncanonical-cyclic-nucleotides-ccmp-and-cump
#10
Frank Schwede, Andreas Rentsch, Hans-Gottfried Genieser
After decades of intensive research on adenosine-3',5'-cyclic monophosphate (cAMP)- and guanosine-3',5'-cyclic monophosphate (cGMP)-related second messenger systems, also the noncanonical congeners cyclic cytidine-3',5'-monophosphate (cCMP) and cyclic uridine-3',5'-monophosphate (cUMP) gained more and more interest. Until the late 1980s, only a small number of cCMP and cUMP analogs with sometimes undefined purities had been described. Moreover, most of these compounds had been rather synthesized as precursors of antitumor and antiviral nucleoside-5'-monophosphates and hence had not been tested for any second messenger activity...
November 29, 2016: Handbook of Experimental Pharmacology
https://www.readbyqxmd.com/read/27891118/colistin-in-pig-production-chemistry-mechanism-of-antibacterial-action-microbial-resistance-emergence-and-one-health-perspectives
#11
REVIEW
Mohamed Rhouma, Francis Beaudry, William Thériault, Ann Letellier
Colistin (Polymyxin E) is one of the few cationic antimicrobial peptides commercialized in both human and veterinary medicine. For several years now, colistin has been considered the last line of defense against infections caused by multidrug-resistant Gram-negative such as Acinetobacter baumannii, Pseudomonas aeruginosa, and Klebsiella pneumoniae. Colistin has been extensively used orally since the 1960s in food animals and particularly in swine for the control of Enterobacteriaceae infections. However, with the recent discovery of plasmid-mediated colistin resistance encoded by the mcr-1 gene and the higher prevalence of samples harboring this gene in animal isolates compared to other origins, livestock has been singled out as the principal reservoir for colistin resistance amplification and spread...
2016: Frontiers in Microbiology
https://www.readbyqxmd.com/read/27890782/bromodomain-histone-readers-and-cancer
#12
REVIEW
Abhinav K Jain, Michelle C Barton
Lysine acetylation of histone proteins is a fundamental post-translational modification that regulates chromatin structure and plays an important role in gene transcription. Aberrant levels of histone lysine acetylation are associated with the development of several diseases. Acetyl-lysine modifications create docking sites for bromodomains, which are structurally conserved modules present in transcription-associated proteins that are termed "reader" proteins. Bromodomain-containing reader proteins are part of multi-protein complexes that regulate transcription programs, often associated with profound phenotypic changes...
November 24, 2016: Journal of Molecular Biology
https://www.readbyqxmd.com/read/27889417/dietary-zinc-and-incident-calcium-kidney-stones-in-adolescence
#13
Gregory E Tasian, Michelle E Ross, Lihai Song, Robert W Grundmeier, James Massey, Michelle R Denburg, Lawrence Copelovitch, Steven Warner, Thomas Chi, David W Killilea, Marshall L Stoller, Susan L Furth
PURPOSE: To determine the association between dietary zinc intake and incident calcium kidney stones and examine the relationship between dietary zinc intake and urinary zinc excretion among adolescents. MATERIAL AND METHODS: This study was a nested case-control study conducted within a large pediatric healthcare system. Three 24-hour dietary recalls and spot urine chemistries were obtained for 30 participants aged 12-18 years with a first idiopathic calcium-based kidney stone and 30 healthy controls, matched on age, sex, race, and month of enrollment...
November 23, 2016: Journal of Urology
https://www.readbyqxmd.com/read/27889244/medicinal-uses-chemistry-and-pharmacology-of-dillenia-species-dilleniaceae
#14
REVIEW
Carla W Sabandar, Juriyati Jalil, Norizan Ahmat, Nor-Ashila Aladdin
The genus Dillenia is comprised of about 100 species of evergreen and deciduous trees or shrubs of disjunct distribution in the seasonal tropics of Madagascar through South and South East Asia, Malaysia, North Australia, and Fiji. Species from this genus have been widely used in medicinal folklore to treat cancers, wounds, jaundice, fever, cough, diabetes mellitus, and diarrhea as well as hair tonics. The plants of the genus also produce edible fruits and are cultivated as ornamental plants. Flavonoids, triterpenoids, and miscellaneous compounds have been identified in the genus...
November 23, 2016: Phytochemistry
https://www.readbyqxmd.com/read/27889115/new-psychoactive-substances-are-there-any-good-options-for-regulating-new-psychoactive-substances
#15
Peter Reuter, Bryce Pardo
Advances in chemistry, technology, and globalization have contributed to the rapid development and diffusion of NPS (new psychoactive substances), creating perhaps the most serious challenge to the century-old international drug control system and to national systems. Very little is known about the effects of these substances which fall outside of national and international controls. The predominant response to the flood of NPS has been the development of more expeditious methods of prohibiting a new chemical entity...
November 23, 2016: International Journal on Drug Policy
https://www.readbyqxmd.com/read/27884746/collaborative-drug-discovery-for-more-medicines-for-tuberculosis-mm4tb
#16
REVIEW
Sean Ekins, Anna Coulon Spektor, Alex M Clark, Krishna Dole, Barry A Bunin
Neglected disease drug discovery is generally poorly funded compared with major diseases and hence there is an increasing focus on collaboration and precompetitive efforts such as public-private partnerships (PPPs). The More Medicines for Tuberculosis (MM4TB) project is one such collaboration funded by the EU with the goal of discovering new drugs for tuberculosis. Collaborative Drug Discovery has provided a commercial web-based platform called CDD Vault which is a hosted collaborative solution for securely sharing diverse chemistry and biology data...
November 22, 2016: Drug Discovery Today
https://www.readbyqxmd.com/read/27884694/synthesis-and-carbonic-anhydrase-inhibitory-properties-of-novel-chalcone-substituted-benzenesulfonamides
#17
Tayfun Arslan, Emir Alper Türkoğlu, Murat Şentürk, Claudiu T Supuran
Carbonic anhydrases (CAs, EC 4.2.1.1) are crucial metalloenzymes involved in many bioprocesses, through catalysis of the reversible hydration/dehydration process of CO2/HCO3(-). The inhibition of human CA isoforms I and II with a new series of sulfonamide derivatives incorporating substituted chalcone moieties were studied in this study. All these newly synthesized sulfonamides demonstrated important inhibitory profiles to these CA isoforms with KIs in the range of 9.88 to 55.43nM, making these compounds interesting leads, with potential applications in medicinal chemistry...
December 15, 2016: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/27882441/regioselective-synthesis-and-biological-studies-of-novel-1-aryl-3-5-bis-het-aryl-pyrazole-derivatives-as-potential-antiproliferative-agents
#18
Hanumappa Ananda, Kothanahally S Sharath Kumar, Mayilaadumveettil Nishana, Mahesh Hegde, Mrinal Srivastava, Raghava Byregowda, Bibha Choudhary, Sathees C Raghavan, Kanchugarakoppal S Rangappa
Pyrazole moiety represents an important category of heterocyclic compound in pharmaceutical and medicinal chemistry. The novel 1-aryl-3, 5-bis (het) aryl pyrazole derivatives were synthesized with complementary regioselectivity. The chemical structures were confirmed by IR, (1)H NMR, (13)C NMR, and mass spectral analysis. The chemical entities were screened in various cancer cell lines to assess their cell viability activity. Results showed that the compound 3-(1-(4-bromophenyl)-5-phenyl-1H-pyrazol-3-yl) pyridine (5d) possessed maximum cytotoxic effect against breast cancer and leukemic cells...
November 24, 2016: Molecular and Cellular Biochemistry
https://www.readbyqxmd.com/read/27882198/design-synthesis-and-cytotoxic-evaluation-of-novel-tubulysin-analogues-as-adc-payloads
#19
Carolyn A Leverett, Sai Chetan K Sukuru, Beth C Vetelino, Sylvia Musto, Kevin Parris, Jayvardhan Pandit, Frank Loganzo, Alison H Varghese, Guoyun Bai, Bin Liu, Dingguo Liu, Sarah Hudson, Venkata Ramana Doppalapudi, Joseph Stock, Christopher J O'Donnell, Chakrapani Subramanyam
The tubulysin class of natural products has attracted much attention from the medicinal chemistry community due to its potent cytotoxicity against a wide range of human cancer cell lines, including significant activity in multidrug-resistant carcinoma models. As a result of their potency, the tubulysins have become an important tool for use in targeted therapy, being widely pursued as payloads in the development of novel small molecule drug conjugates (SMDCs) and antibody-drug conjugates (ADCs). A structure-based and parallel medicinal chemistry approach was applied to the synthesis of novel tubulysin analogues...
November 10, 2016: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/27882194/optimization-of-tubulysin-antibody-drug-conjugates-a-case-study-in-addressing-adc-metabolism
#20
L Nathan Tumey, Carolyn A Leverett, Beth Vetelino, Fengping Li, Brian Rago, Xiaogang Han, Frank Loganzo, Sylvia Musto, Guoyun Bai, Sai Chetan K Sukuru, Edmund I Graziani, Sujiet Puthenveetil, Jeffrey Casavant, Anokha Ratnayake, Kimberly Marquette, Sarah Hudson, Venkata Ramana Doppalapudi, Joseph Stock, Lioudmila Tchistiakova, Andrew J Bessire, Tracey Clark, Judy Lucas, Christine Hosselet, Christopher J O'Donnell, Chakrapani Subramanyam
As part of our efforts to develop new classes of tubulin inhibitor payloads for antibody-drug conjugate (ADC) programs, we developed a tubulysin ADC that demonstrated excellent in vitro activity but suffered from rapid metabolism of a critical acetate ester. A two-pronged strategy was employed to address this metabolism. First, the hydrolytically labile ester was replaced by a carbamate functional group resulting in a more stable ADC that retained potency in cellular assays. Second, site-specific conjugation was employed in order to design ADCs with reduced metabolic liabilities...
November 10, 2016: ACS Medicinal Chemistry Letters
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