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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
Zhongpeng Ding, Yingwei Hou, Shixiao Wang, Tianwen Sun, Mingxu Ma, Huashi Guan, Wenbao Li
Deuterium-enriched and fluorine-substituted compounds have been widely applied in drug discovery due to their advantages in the studies of clinical pharmacokinetics and metabolic profiles. Herein we synthesized a library of deuterated and fluorine-substituted plinabulin derivatives, and all 15 D- or F-compounds were characterized by MS, [Formula: see text] NMR and [Formula: see text]. Their antitumor activities were evaluated against human Jurkat T lymphocyte cells.
May 9, 2017: Molecular Diversity
Zhonghua Xia, Aixia Yan
Human microsomal prostaglandin [Formula: see text] synthase (mPGES)-1 is a promising drug target for inflammation and other diseases with inflammatory symptoms. In this work, we built classification models which were able to classify mPGES-1 inhibitors into two groups: highly active inhibitors and weakly active inhibitors. A dataset of 1910 mPGES-1 inhibitors was separated into a training set and a test set by two methods, by a Kohonen's self-organizing map or by random selection. The molecules were represented by different types of fingerprint descriptors including MACCS keys (MACCS), CDK fingerprints, Estate fingerprints, PubChem fingerprints, substructure fingerprints and 2D atom pairs fingerprint...
May 8, 2017: Molecular Diversity
Olga N Zefirova, Evgeniya V Nurieva, Birgit Wobith, Vladimir V Gogol, Nikolay A Zefirov, Andrei V Ogonkov, Dmitrii V Shishov, Nikolay S Zefirov, Sergei A Kuznetsov
Tubuloclustin [N-(7-adamant-2-yloxy-7-oxoheptanoyl)-N-deacetylcolchicine], a highly cytotoxic anti-tubulin compound is known for its ability to promote microtubule disassembly followed by the formation of tubulin clusters of unique morphology. Three series of antimitotic agents related to tubuloclustin were designed and synthesized in order to enhance the molecular diversity of "tubuloclustin-like" family of compounds. The series of compounds with modified adamantane moiety was highly potent in cytotoxic effect on human lung carcinoma A549 cells (EC50 = 6-400 nM) and was active in affecting the microtubule arrays and induction of strong tubulin clusterization...
May 8, 2017: Molecular Diversity
T Jency Mohan, D Bahulayan
A highly efficient "Click with MCR" strategy for the three-step synthesis of two types of blue emitting chromene peptidomimetics is described. The peptidomimetics were synthesized via a copper-catalyzed [3[Formula: see text]2] azide-alkyne cycloaddition between chromene alkynes obtained from a three-component reaction and the peptide azides obtained from Ugi or Mannich type multicomponent reactions. The photophysical properties of the peptidomimetics are comparable with commercial fluorophores. Computational studies using drug property descriptors support the possibility of using these molecules for modulating difficult target classes having large, flat, and groove-shaped binding sites...
May 6, 2017: Molecular Diversity
Golnaz Rahimzadeh, Saeed Bahadorikhalili, Ebrahim Kianmehr, Mohammad Mahdavi
A novel imidazole ionic liquid (IL)-functionalized [Formula: see text]-[Formula: see text] ([Formula: see text]) is prepared by the functionalization of [Formula: see text] by 1-butyl-3-(3-trimethoxypropyl)-1H-imidazol-3-ium chloride as the IL moiety. The catalyst is characterized by transmission electron microscopy, scanning electron microscope, vibrating sample magnetometer, dynamic light scattering and Fourier transform infrared spectroscopy. [Formula: see text] showed good activity in the synthesis of 6H-chromeno[4,3-b]quinolin-6-one derivatives via multicomponent reaction of 4-hydroxycoumarin, anilines and benzaldehydes...
May 5, 2017: Molecular Diversity
Paramasivam Sivaguru, Kandasamy Parameswaran, Appaswami Lalitha
In this paper, a series of bis(2,3-dihydroquinazolin-4(1H)-one) derivatives (4a-i, 10a-k) were synthesized by the one-pot pseudo-five-component reaction of isatoic anhydride with aromatic aldehydes and aromatic amines under reflux in glacial acetic acid. The synthesized compounds were screened for their antioxidant properties using the DPPH radical scavenging method. Compounds 4i and 10h showed potent radical scavenging activities at 20 [Formula: see text] compared to BHA and ascorbic acid. The anticancer activity of compound 4f was evaluated against human breast cancer cell line (MCF 7), and the observed [Formula: see text] was found to be 11...
May 5, 2017: Molecular Diversity
Rakesh Kumar, Neha Yadav, Rodolfo Lavilla, Daniel Blasi, Jordi Quintana, José Manuel Brea, María Isabel Loza, Jordi Mestres, Mamta Bhandari, Ritu Arora, Rita Kakkar, Ashok K Prasad
1,4-Dihydropyridines are well-known calcium channel blockers, but variations in the substituents attached to the ring have resulted in their role reversal making them calcium channel activators in some cases. We describe the microwave-assisted eco-friendly approach for the synthesis of pyranopyrazole-1,4-dihydropyridines, a new class of 1,4-DHPs, under solvent-free conditions in good yield, and screen them for various in silico, in vitro and in vivo activities. The in vivo experimentation results show that the compounds possess positive inotropic effect, and the docking results validate their good binding with calcium channels...
April 25, 2017: Molecular Diversity
Jingmiao Yu, Chun Cai
An efficient and mild procedure for the synthesis of spiro[1,4,2-dioxazinan]oxindoles has been achieved in high yields by [Formula: see text]-catalyzed annulation of 3-oxirane-indolin-2-ones and nitrones. This catalytic protocol demonstrates that the reaction could tolerate a variety of functional groups and provides convenient access to new structural motifs in good to excellent yields. Moreover, this method featured relatively short reaction time and easy operation.
April 24, 2017: Molecular Diversity
Zulfiqar Ali Khan, Ahsan Iqbal, Sohail Anjum Shahzad
Compounds belonging to the stilbene family have gained remarkable significance in pharmaceutical as well as material chemistry. The current review covers the various synthetic approaches for the syntheses of stilbene scaffold and related structures over last 30 years. In addition, this review also highlights the role of stilbene intermediates used in the synthesis of important molecules with diverse applications in the field of pharmaceutics and material science.
April 21, 2017: Molecular Diversity
Andrii Lozynskyi, Viktoria Zasidko, Dmytro Atamanyuk, Danylo Kaminskyy, Halyna Derkach, Olexandr Karpenko, Volodymyr Ogurtsov, Roman Kutsyk, Roman Lesyk
Here it is described the synthesis, antioxidant and antimicrobial activity determination of novel rel-([Formula: see text])-6-benzoyl-7-phenyl-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d]thiazole-5-carboxylic acids. The target compounds were obtained in good yields from 5-arylidene-4-thioxo-2-thiazolidinones and [Formula: see text]-aroylacrylic acids via regio- and diastereoselective hetero-Diels-Alder reaction. The stereochemistry of the cycloaddition was confirmed by NMR spectra. The antioxidant and antimicrobial activity screening identified 7 compounds (3c, 3e, 3f, 3g, 3k, 3l, 3p) with a high level of free radical scavenging (43-77% DPPH assay), and compounds with significant influence on Staphylococcus aureus, Bacillus subtilis and Candida albicans (MIC 3...
April 19, 2017: Molecular Diversity
Dawid Warszycki, Marek Śmieja, Rafał Kafel
The Average Information Content Maximization algorithm (AIC-MAX) based on mutual information maximization was recently introduced to select the most discriminatory features. Here, this methodology was applied to select the most significant bits from the Klekota-Roth fingerprint for serotonin receptors ligands as well as to select the most important features for distinguishing ligands with activity for one receptor versus another. The interpretation of selected bits and machine-learning experiments performed using the reduced interpretations outperformed the raw fingerprints and indicated the most important structural features of the analyzed ligands in terms of activity and selectivity...
May 2017: Molecular Diversity
Simona Funar-Timofei, Ana Borota, Luminita Crisan
Cinnoline, pyridine, pyrimidine, and triazine herbicides were found be inhibitors of the D1 protein in photosystem II (D1 PSII) electron transport of plants. The photosystem II inhibitory activity of these herbicides, expressed by experimental [Formula: see text] values, was modeled by a docking and quantitative structure-activity relationships study. A conformer ensemble for each of the herbicide structure was generated using the MMFF94s force field. These conformers were further employed in a docking approach, which provided new information about the rational "active conformations" and various interaction patterns of the herbicide derivatives with D1 PSII...
March 16, 2017: Molecular Diversity
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