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Qiao Zhang, Guangfan Zheng, Qian Zhang, Yan Li, Qian Zhang
The first metal-free, three-component radical aminofluorination of styrene derivatives, Selectfluor and triazole derivatives has been developed. This reaction proceeds with high regioselectivity, providing various 1,2-aminofluorination compounds under mild conditions. Mechanistic studies suggest that the aminofluorination process might involve radical fluorination followed by nucleophilic amination.
July 18, 2017: Journal of Organic Chemistry
Yuan Yang, Jiang-Xi Yu, Xuan-Hui Ouyang, Jin-Heng Li
An alternative entry to transformations of N-sulfonyl-4-(2-(ethynyl)aryl)-1,2,3-triazoles with various generated in situ or external nucleophiles by means of silver catalysis for producing diverse functionalized isoquinolines is described. Mechanistically, the reaction is proposed to involve a key silver carbenoid intermediate, thus enabling the formation of multiple chemical bonds via ring opening, N2 extrusion, silver carbenoid formation, nucleophilic addition, and complex annulations cascades.
July 18, 2017: Organic Letters
Jelena Tamuliene, Jonas Sarlauskas, Svajone Bekesiene
This study presents an investigation of the effects of adding extra nitro group substituents to N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine (HEM-II) on its thermal and chemical stability as well as its explosive performance. An analysis of the thermal stabilities of HEM-II and HEM-II-based molecules based on an investigation of the binding energy per atom for each molecule was performed. The values of the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) as well as those of the chemical hardness and softness for HEM-II and the HEM-II-based molecules were studied to determine the chemical stabilities of these molecules...
August 2017: Journal of Molecular Modeling
Hong-Ye Duan, Jian-Ling Li, Lu-Yong Wu, Huo-Ming Shu, Yu-Xue Chen, Guo-Hua Ding, Run-Cong Dong, Hong-Zong Si, Xia Zhong, Wen-Ying He
1-Phenyl-5-p-tolyl-1H-1, 2, 3-triazole (PPTA) was a synthesized compound. The result of acute toxicities to mice of PPTA by intragastric administration indicated that PPTA did not produce any significant acute toxic effect on Kunming strain mice. It exhibited the various potent inhibitory activities against two kinds of bananas pathogenic bacteria, black sigatoka and freckle, when compared with that of control drugs and the inhibitory rates were up to 64.14% and 43.46%, respectively, with the same concentration of 7...
July 17, 2017: Journal of Biochemical and Molecular Toxicology
Naveen Kuntala, Jhonsee Rani Telu, Venkanna Banothu, Sridhar Balasubramanian, Jaya Shree Anireddy, Sarbani Pal
A library of small molecules based on the new benzoxepine-oxime-1,2,3-triazole hybrid was initially designed as potential antibacterial agents. These compounds were synthesized using a Cu-catalyzed azide-alkyne cycloaddition (CuAAC) as a key step to construct the desired 1,2,3-triazole ring. Thus the click reaction between the appropriate alkyne containing the benzoxepine-oxime framework with aryl azides afforded the target compounds in good yields. To assess their antibacterial properties all the synthesized compounds were tested against four strains of bacterial microorganisms including one Gram-positive and three Gram-negative species...
July 17, 2017: Mini Reviews in Medicinal Chemistry
Abdul Aziz Ali, Dhrubajyoti Gogoi, Amrita K Chaliha, Alak K Buragohain, Priyanka Trivedi, Prakash J Saikia, Praveen S Gehlot, Arvind Kumar, Vinita Chaturvedi, Diganta Sarma
A library of seventeen novel 1,2,3-triazole derivatives were efficiently synthesized in excellent yields by the popular 'click chemistry' approach and evaluated in vitro for their anti-tubercular activity against Mycobacterium tuberculosis H37Ra (ATCC 25177 strain). Among the series, six compounds exhibited significant activity with minimum inhibitory concentration (MIC) values ranging from 3.12 to 0.78μg/mL and along with no significant cytotoxicity against MBMDMQs (mouse bone marrow derived macrophages)...
July 5, 2017: Bioorganic & Medicinal Chemistry Letters
D M Mazur, M E Zimens, V A Bakulev, A T Lebedev
1,2,3-Triazoles and 1,2,3-thiadiazoles have been receiving permanent interest due to their exciting chemical reactivity and interesting biological properties including antibacterial, anticancer and antiviral activities. There are four compounds bearing 1H-1,2,3-triazole core in clinical studies which may appear in the market of drugs in nearest future. Definitely reliable methods of their identification and quantification should be developed by that time. Mass spectrometry showed itself as the most reliable method of analysis when dealing with trace levels of organic compounds in the mixtures and in the most complex matrices, including biological ones...
July 8, 2017: Journal of Pharmaceutical and Biomedical Analysis
Deepanjan Panda, Puja Saha, Tania Das, Jyotirmayee Dash
The development of small molecules is essential to modulate the cellular functions of biological targets in living system. Target Guided Synthesis (TGS) approaches have been used for the identification of potent small molecules for biological targets. We herein demonstrate an innovative example of TGS using DNA nano-templates that promote Huisgen cycloaddition from an array of azide and alkyne fragments. A G-quadruplex and a control duplex DNA nano-template have been prepared by assembling the DNA structures on gold-coated magnetic nanoparticles...
July 14, 2017: Nature Communications
Stanley N S Vasconcelos, Evelin Fornari, Ignez Caracelli, Hélio A Stefani
The Ugi multicomponent reaction has been used as an important synthetic route to obtain compounds with potential biological activity. We present the rapid and efficient synthesis of [Formula: see text]-amino-1,3-dicarbonyl compounds in moderate to good yields via Ugi flow chemistry reactions performed with a continuous flow reactor. Such [Formula: see text]-amino-1,3-dicarbonyl compounds can act as precursors for the production of [Formula: see text]-amino acids via hydrolysis of the ethyl ester group as well as building blocks for the synthesis of novel compounds with the 1,2,3-triazole ring...
July 12, 2017: Molecular Diversity
Kevin Jenni, Lena Scherthan, Isabelle Faus, Jennifer Marx, Cornelius Strohm, Marcus Herlitschke, Hans-Christian Wille, Peter Würtz, Volker Schünemann, Juliusz A Wolny
Nuclear inelastic scattering (NIS) experiments have been performed in order to study the vibrational dynamics of the low- and high-spin states of the polynuclear 1D spin crossover compound [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) (1). Density functional theory (DFT) calculations using the functional B3LYP* and the basis set CEP-31G for heptameric and nonameric models of the compound yielded the normal vibrations and electronic energies for high-spin and low-spin isomers of three models differing in the distribution of anionic trz(-) ligands and BF4(-) anions...
July 12, 2017: Physical Chemistry Chemical Physics: PCCP
Cho-Hao Lee, Jung-Chung Lin, Ching-Liang Ho, Min Sun, Wel-Ting Yen, Chin Lin
BACKGROUND: Current studies that compare the efficacy and safety of micafungin (MCFG) with that of triazoles for the prophylaxis and treatment of invasive fungal infections (IFIs) demonstrate a lack of sufficient evidence and yield conflicting results. To compare the efficacy and safety of MCFG and triazoles in the prevention and treatment of IFIs, we conducted a meta-analysis and trial sequential analysis (TSA). METHODS: For the meta-analysis, we systematically searched the databases of PubMed, Embase and Cochrane Central Register of Controlled Trials and relevant database articles for randomized controlled studies published through November 2016...
2017: PloS One
Tomohiro Okawa, Yoshio Aramaki, Mitsuo Yamamoto, Toshitake Kobayashi, Shoji Fukumoto, Yukio Toyoda, Tsutomu Henta, Akito Hata, Shota Ikeda, Manami Kaneko, Isaac D Hoffman, Bi-Ching Sang, Hua Zou, Tetsuji Kawamoto
A novel class of therapeutic drug candidates for heart failure, highly potent and selective GRK2 inhibitors, exhibit potentiation of β-adrenergic signaling in vitro studies. Hydrazone derivative 5 and 1,2,4-triazole derivative 24a were identified as hit compounds by HTS. New scaffold generation and SAR studies of all parts resulted in a 4-methyl-1,2,4-triazole derivative with an N-benzylcarboxamide moiety with highly potent activity towards GRK2, and selectivity over other kinases. In terms of subtype selectivity, these compounds showed enough selectivity against GRK1, 5, 6, 7 with almost equipotent inhibition to GRK3...
July 12, 2017: Journal of Medicinal Chemistry
Genki Kimura, Takahiro Nakaoki, Yuki Nishimoto, Yuto Suzuki, Garth Rapeport, Pete Strong, Kazuhiro Ito, Yasuo Kizawa
Although anti-fungal triazoles are dosed orally or systemically for Aspergillus fumigatus infection, systemic adverse events and limited exposure of the lung cavity would make a topical treatment for the lung an attractive option. In this study, we examined the effects of intranasally dosed posaconazole on survival rates and biomarkers in A. fumigatus (itraconazole susceptible: ATCC13073 [Af]; or resistant: NCPF7100 [AfR]) infected, temporarily neutropenic A/J mice. Once daily treatment produced a dose-dependent improvement of survival of Af-infected mice (ED50 : 0...
July 11, 2017: Mycoses
Hossein Sadeghpour, Soghra Khabnadideh, Kamiar Zomorodian, Keyvan Pakshir, Khadijeh Hoseinpour, Nabiollah Javid, Ehsan Faghih-Mirzaei, Zahra Rezaei
In this study two series of fluconazole derivatives bearing nitrotriazole (series A) or piperazine ethanol (series B) side chain were designed and synthesized and then docked in the active site of lanosterol 14α-demethylase enzyme (1EA1) using the Autodock 4.2 program (The scripps research institute, La Jolla, CA, USA). The structures of synthesized compound were confirmed by various methods including elemental and spectral (NMR, CHN, and Mass) analyses. Then antifungal activities of the synthesized compound were tested against several natural and clinical strains of fungi using a broth microdilution assay against several standard and clinical fungi...
July 10, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Narsimhulu Pittala, Franck Thétiot, Catherine Charles, Smail Triki, Kamel Boukheddaden, Guillaume Chastanet, Mathieu Marchivie
We report a triazole-based trinuclear complex as the first example that displays a complete one-step first-order [HS-HS-HS] ↔ [LS-LS-LS] spin transition at 318 K. The strong ferro-elastic interactions, between the three metal centers, have been identified as the source of the concerted spin transition in this trinuclear complex.
July 11, 2017: Chemical Communications: Chem Comm
Vidmantas Petraitis, Ruta Petraitiene, Matthew W McCarthy, Laura L Kovanda, Myo H Zaw, Kaiser Hussain, Naima Shaikh, Bo Bo W Maung, Navjot K Sekhon, William W Hope, Thomas J Walsh
Invasive pulmonary aspergillosis (IPA) is an important cause of morbidity and mortality in immunocompromised patients. We hypothesized that simultaneous inhibition of biosynthesis of ergosterol in the fungal cell membrane and (1→3)-β-D-glucan in the cell wall, respectively, by the antifungal triazole isavuconazole and the echinocandin micafungin, may result in improved outcome in experimental IPA in persistently neutropenic rabbits. Treatment groups included isavuconazole (ISA) at 20 (ISA20), 40 (ISA40), and 60 (ISA60) mg/kg/day, micafungin at 2 mg/kg/day (MFG2), or combinations of (ISA20+MFG2), (ISA40+MFG2), (ISA60+MFG2), and untreated rabbits (UC)...
July 10, 2017: Antimicrobial Agents and Chemotherapy
Ray Hachem, Andrew Assaf, Yazan Numan, Pankil Shah, Ying Jiang, Anne-Marie Chaftari, Issam I Raad
Invasive fungal infection (IFI) is a leading cause of morbidity and mortality in immunocompromised cancer patients. New triazole-based antifungal agents have been recommended for IFI prophylaxis in these patients. This retrospective study compared the safety and efficacy of voriconazole and posaconazole as prophylaxis in patients with hematological malignancies (HM), who were admitted to The University of Texas MD Anderson Cancer Center between January 2014 and August 2015, and who were started on single antifungal prophylaxis consisting of either voriconazole or posaconazole...
July 7, 2017: International Journal of Antimicrobial Agents
Sanjeev R Patil, Ashish Asrondkar, Vrushali Patil, Jaiprakash N Sangshetti, Firoz A Kalam Khan, Manoj G Damale, Rajendra H Patil, Anil S Bobade, Devanand B Shinde
A series of newer 1,2,4-triazole-3-thiol derivatives 5(a-m) and 6(a-i) containing a triazole fused with pyrazine moiety of pharmacological significance have been synthesized. All the synthesized compounds were screened for their in vitro antileishmanial and antioxidant activities. Compounds 5f (IC50=79.0µM) and 6f (IC50=79.0µM) were shown significant antileishmanial activity when compared with standard sodium stibogluconate (IC50=490.0µM). Compounds 5b (IC50=13.96µM) and 6b (IC50=13.96µM) showed significant antioxidant activity...
June 22, 2017: Bioorganic & Medicinal Chemistry Letters
Ting-Jian Zhang, Qing-Xia Wu, Song-Ye Li, Lin Wang, Qi Sun, Yi Zhang, Fan-Hao Meng, Hua Gao
This study mainly focused on the modification of the X(2) position in febuxostat analogs. A series of 1-phenyl-1H-1,2,3-triazole-4-carboxylic acid derivatives (1a-s) with an N atom occupying the X(2) position was designed and synthesized. Evaluation of their inhibitory potency in vitro on xanthine oxidase indicated that these compounds exhibited micromolar level potencies, with IC50 values ranging from 0.21µM to 26.13μM. Among them, compound 1s (IC50=0.21μM) showed the most promising inhibitory effects and was 36-fold more potent than allopurinol, but was still 13-fold less potent than the lead compound Y-700, which meant that a polar atom fused at the X(2) position could be unfavorable for potency...
June 23, 2017: Bioorganic & Medicinal Chemistry Letters
Rasha R Radwan, Nashwa H Zaher, Marwa G El-Gazzar
Fifteen novel 1,2,3-triazole derivatives were prepared in series of synthetic steps starting from 4-amino-5-hydrazino-4H-1,2,4-triazole-3-thiol 1. The structures of the obtained compounds were verified through micoanalytical and spectral data. All the compounds were screened for their anticancer activity against liver human cancer cell lines (HEPG2) using Doxorubicin as standard. The most promising triazolothiadiazine derivative 12 was further tested for its degree of toxicity by estimating the median lethal dose (LD 50) and its antitumor activity through inhibiting the angiogenesis and progression of tumor against diethylnitrosamine (DENA)/CCl4 induced hepatocellular carcinoma (HCC) in rats...
July 8, 2017: Chemico-biological Interactions
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