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Molecular Diversity

Tamás Földesi, András Dancsó, Péter Slégel, Balázs Volk, Mátyás Milen
Previously synthesized 9-aryl-5H-imidazo[2,1-d][1,2,5]triazepin-6(7H)-ones have been used as starting materials for the synthesis of three new tricyclic ring systems, where an imidazotriazepine is condensed with an imidazole, triazole or tetrazole ring. These novel compounds could be potential drug candidates for central nervous system diseases because of their closely related structure to known tricyclic derivatives with anticonvulsant activity.
July 19, 2017: Molecular Diversity
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
V Petrović Peroković, Ž Car, T Opačak-Bernardi, I Martin-Kleiner, M Kralj, S Tomić
The preparation of several N-aryl-substituted (phenyl, p-methylphenyl, p-methoxyphenyl, p-nitrophenyl, p-aminophenyl, p-hydroxyphenyl) 3-hydroxy-2-methylpyridin-4-ones as well as their adamantyl derivatives is described, and their in vitro antitumor properties were investigated. The compounds were synthesized in good yields using efficient synthetic routes and methods. Prepared derivatives were evaluated in an antiproliferative in vitro study on 4 cancer cell lines, namely HCT 116 (colon carcinoma), H 460 (lung carcinoma), MCF-7 (breast carcinoma) and K562 (chronic myelogenous leukemia)...
July 10, 2017: Molecular Diversity
Amer Anwar Amer, Amr Hassan Moustafa
A novel series of 4-aryl-2-cyanoimino-3,4-dihydro-1H-pyrimidines (aryl-CIDHPMs) was synthesized using a new method via the one-pot three-component reaction of cyanoguanidine with malononitrile and aromatic aldehydes using sodium methoxide as catalyst. These new aryl-CIDHPMs were also prepared by a classical route via reaction of cyanoguanidine with the corresponding arylidenemalononitriles under our conditions. In the same manner, the reaction of cyanoguanidine with cyclohexylidenemalononitrile and/or isatinylidenemalononitrile afforded new spiro-pyrimidines 9 and 10, respectively...
July 10, 2017: Molecular Diversity
Jing Pan, Yanmin Zhang, Ting Ran, Anyang Xu, Xin Qiao, Lingfeng Yin, Weineng Zhou, Lu Zhu, Junnan Zhao, Tao Lu, Yadong Chen, Yulei Jiang
Protein-protein interactions (PPIs) have attracted much attention recently because of their preponderant role in most biological processes. The prevention of the interaction between E3 ligase VHL and HIF-1[Formula: see text] may improve tolerance to hypoxia and ameliorate the prognosis of many diseases. To obtain novel potent inhibitors of VHL/HIF-1[Formula: see text] interaction, a series of hydroxyproline-based inhibitors were investigated for structural optimization using a combination of QSAR modeling and molecular docking...
July 8, 2017: Molecular Diversity
Ramin Ghorbani-Vaghei, Azadeh Shahriari, Jafar Mahmoodi, Yaser Maghbooli
In this study, an efficient multicomponent one-pot route is described for the DABCO-catalyzed synthesis of tetrazolo[1,5-a]pyrimidines. This synthesis strategy is based on the reaction of malononitrile and aldehydes with 5-aminotetrazole monohydrate using 1,4-diazabicyclo[2.2.2]octane (DABCO) in i-PrOH under reflux conditions. This protocol is a simple, green, and low-cost technique to prepare new compounds with potential medicinal properties.
July 5, 2017: Molecular Diversity
Darko Vušak, Nataša Perin, Irena Martin-Kleiner, Marijeta Kralj, Grace Karminski-Zamola, Marijana Hranjec, Branimir Bertoša
An experimental search for new benzimidazole derivatives with enhanced antiproliferative activity was successfully guided by QSAR modelling. Robust 3D-QSAR models were derived on an available database of compounds with previously measured activities. Our QSAR analysis revealed that an increase of the antiproliferative activities towards H460, HCT 116, MCF-7 and SW 620 cells will be obtained if new compounds are charged at a pH range from 5 to 7 and if their hydrophobicity is increased compared to the dataset compounds...
June 30, 2017: Molecular Diversity
Jorge Rodríguez-Becerra, Lizethly Cáceres-Jensen, José Hernández-Ramos, Lorena Barrientos
American trypanosomiasis or Chagas disease caused by the protozoan Trypanosoma cruzi (T. cruzi) is an important endemic trypanosomiasis in Central and South America. This disease was considered to be a priority in the global plan to combat neglected tropical diseases, 2008-2015, which indicates that there is an urgent need to develop more effective drugs. The development of new chemotherapeutic agents against Chagas disease can be related to an important biochemical feature of T. cruzi: its redox defense system...
June 27, 2017: Molecular Diversity
Jinying Chen, Zitai Sang, Lu Li, Linhong He, Liang Ma
A series of fused-pyrimidine derivatives were prepared and evaluated for their agonistic activities against human GPR119. Compound 9i showed high potent agonistic activity against HEK293T cells over-expressing human GPR119 and improved glucose tolerance in dose-dependent manner, as well as promoted insulin secretion. In a DIO mice model, 9i also ameliorated the obese-related symptoms by decreasing the body weights without markedly changing food intake, normalized some serum biomarkers, such as ALT, AST, ALP, GLU, CHOL, HDL, and LDL, and exerted therapeutic activity on fat deposition in liver tissue...
June 27, 2017: Molecular Diversity
Hashem Sharghi, Saeideh Sepehri, Mahdi Aberi
In this paper, a highly reusable copper(II) complex of pyridine-based polydentate is able to efficiently catalyze a C-N bond-forming reaction under mild conditions. A variety of N-heterocyclic and amine compounds arylated with different aryl iodides, bromides, and chlorides produced N-substituted compounds in good to excellent yields. This methodology can be also used for the arylation of N-unsubstituted compounds using arylboronic acids under solvent-free conditions. All reactions are performed in short times under air, and the catalyst can be reused up to seven times...
June 26, 2017: Molecular Diversity
Navriti Chadha, Ameteshar Singh Jaggi, Om Silakari
Poly (ADP-ribose) polymerase (PARP-1) is a well-established nuclear protein with prominent role in signaling and DNA repair. Various clinical candidates have been identified with the role in PARP-1 inhibition. Based on the pharmacophoric features identified from previous studies and molecular docking interactions, thiazolidine-2,4-dione derivatives have been evaluated for their PARP inhibitory activity. From an in vitro assay, 5-((1-(4-isopropylbenzyl)-1H-indol-3-yl)methylene)thiazolidine-2,4-dione (16) was identified as a potent inhibitor having low micromolar inhibitory activity [Formula: see text]...
June 26, 2017: Molecular Diversity
Issa Yavari, Aliyeh Khajeh-Khezri
An efficient method for the synthesis of oxo-thioxo[3.3.3]propellanes via reaction of dithiocarbamates, generated from primary amines and carbon disulfide, with the Knoevenagel adduct resulting from ninhydrin and malononitrile in [Formula: see text] at room temperature is described. These transformations are highlighted by their chemo- and regioselectivity, lack of activator or metal promoters, inert atmosphere, and formation of four new bonds in one operation.
June 26, 2017: Molecular Diversity
Issa Yavari, Kiyana Ghafouri, Nooshin Zahedi, Mohammad Reza Halvagar
Alkyl (Z)-3-((2-(N-((E)-3-methoxy-3-oxoprop-1-en-1-yl)acetamido)phenyl)thio)acrylates are obtained from the reaction between 2-methylbenzothiazole and alkyl propiolates in 70% aqueous alcohol, in moderate yields. When dialkyl acetylenedicarboxylates were used under similar conditions, tetra-alkyl 9,10-dihydrobenzo[4,5]thiazolo[3,2-a]azepine-7,8,9,10-tetracarboxylates, together with dialkyl 4-acetyl-3,4-dihydro-2H-benzo[b][1,4]thiazine-2,3-dicarboxylates were obtained in about 4:1 ratios. The stereochemistry of these products has been confirmed by X-ray diffraction...
June 20, 2017: Molecular Diversity
Chitreddy V Subbareddy, Radhakrishnan Subashini, Shanmugam Sumathi
A series of alkoxy-substituted 2H-chromenes were synthesized by a one-pot three-component reaction using salicylaldehydes, acetyl acetone and alcohol as reactant and medium with tetra-n-butylammonium fluoride (TBAF) as catalyst. Simple reaction conditions, short reaction time and overall good yield of products make this synthetic strategy an efficient one to synthesize 2H-chromene molecules. All the synthesized compounds were evaluated for antioxidant activities. Among all the new compounds, 5j and 5k showed good inhibition [Formula: see text] and [Formula: see text]) at 100 [Formula: see text] concentrations...
June 20, 2017: Molecular Diversity
Wentao Gao, Dongfang Wang, Yang Li
In the present investigation, a simple and facile synthetic strategy for the construction of a series of structurally interesting tricyclic-fused N-alkyl-9H-pyrimido[4,5-b]indol-2-amines has been successfully achieved. Our synthesis, based on the annulation reaction between readily available 2-chloroindole-3-carbaldehydes or 3-acetyl-2-chloroindoles and guanidine nitrate using KOH as the base in refluxing EtOH medium, has the attractive features such as mild and economical reaction conditions and easy handing with lesser impact on the environment...
June 19, 2017: Molecular Diversity
Anuj Patel, Janki Patel, Kishor H Chikhalia
Herein, we report a facile method for the alkenylation of a 4-thiazolidinone motif without using external acid and high-pressure gas, which are required in conventional Fujiwara-Moritani reactions. Mild reaction conditions, one-pot synthesis, and utilization of an oxidant made this process more feasible in comparison with previously reported methods. Functionalization of the slightly more acidic [Formula: see text] C-H bond with the less acidic [Formula: see text] C-H bond yielded the alkenylated motif. This pathway opens new possibilities for organic synthesis...
June 15, 2017: Molecular Diversity
Udit Chaube, Hardik Bhatt
Cancer is a second major disease after metabolic disorders where the number of cases of death is increasing gradually. Mammalian target of rapamycin (mTOR) is one of the most important targets for treatment of cancer, specifically for breast and lung cancer. In the present research work, Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) studies were performed on 50 compounds reported as mTOR inhibitors. Three different alignment methods were used, and among them, distill method was found to be the best method...
June 2, 2017: Molecular Diversity
Severo Vázquez-Prieto, Esperanza Paniagua, Hugo Solana, Florencio M Ubeira, Humberto González-Díaz
In the last years, the encryption of system structure information with different network topological indices has been a very active field of research. In the present study, we assembled for the first time a complex network using data obtained from the Immune Epitope Database for fungi species, and we then considered the general topology, the node degree distribution, and the local structure of this network. We also calculated eight node centrality measures for the observed network and compared it with three theoretical models...
May 31, 2017: Molecular Diversity
Keyang Yuan, Mengwu Xiao, Ying Tan, Jiao Ye, Yongle Xie, Xiaoxiao Sun, Aixi Hu, Wenwen Lian, Ailin Liu
Two series of novel 2-thiazolylhydrazone derivatives were designed and synthesized via one-pot reaction of benzaldehyde derivatives, [Formula: see text]-haloketones and thiosemicarbazide. The structures of compounds 1 and 2 were characterized by [Formula: see text] NMR and [Formula: see text] NMR, and compound 1g was further confirmed by X-ray crystallography. All of the target compounds were evaluated for their NA inhibitory activity against influenza viral neuraminidase (H1N1) in vitro, and the results showed that many compounds exhibited moderate to strong inhibitory activities against influenza viral neuraminidase (H1N1)...
May 23, 2017: Molecular Diversity
Luciano Porto Kagami, Gustavo Machado das Neves, Ricardo Pereira Rodrigues, Vinicius Barreto da Silva, Vera Lucia Eifler-Lima, Daniel Fábio Kawano
Malaria, a tropical parasitic disease caused by Plasmodium spp., continues to place a heavy social burden, with almost 200 million cases and more than 580,000 deaths per year. Plasmodium falciparum purine nucleoside phosphorylase (PfPNP) can be targeted for antimalarial drug design since its inhibition kills malaria parasites both in vitro and in vivo. Although the currently known inhibitors of PfPNP, immucillins, are orally available and of low toxicity to animals and humans, to the best of our knowledge, none of these compounds has entered clinical trials for the treatment of malaria...
May 18, 2017: Molecular Diversity
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