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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
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
David C McGowan, Mourad D Khamlichi, Alex De Groot, Frederik Pauwels, Frédéric Delouvroy, Kristof Van Emelen, Kenneth Simmen, Pierre Raboisson
Direct acting antiviral agents to cure hepatitis C virus (HCV) infection has emerged as the gold standard therapy. Along with protease inhibitors, nucleoside polymerase inhibitors and non-nucleoside polymerase inhibitors, the inhibition of NS5a has proved to be an effective way to treat HCV patients. Here we report on novel HCV NS5a inhibitors which were synthesized and evaluated in the HCV replicon assay. A series of inhibitors were formed by a cycloaddition reaction in parallel to establish new leads and explore the effects of unsymmetrical cap substitution...
March 14, 2017: Molecular Diversity
Balvantsingh M Labana, Gaurangkumar C Brahmbhatt, Tushar R Sutariya, Narsidas J Parmar, José M Padrón, Rajni Kant, Vivek K Gupta
A one-pot method has been described to synthesize benzopyran-annulated pyrano[2,3-c]pyrazoles, effectively by combining O-alkenyloxy/alkynyloxy-acetophenones with various pyrazolones in triethylammonium acetate (TEAA) under microwave irradiation. While combination of O-allyloxy- or O-prenyloxy-acetophenones with pyrazolones occurred efficiently, that of O-propargyloxy-acetophenones was found effective in the presence of ZnO catalyst, via a domino Knoevenagel-hetero-Diels-Alder (DKHDA) reaction. Aminobenzopyran frameworks were also synthesized, after nitro-containing products were reduced in tandem with iron(II) in an acidic medium...
March 14, 2017: Molecular Diversity
Bing Niu, Manman Zhao, Qiang Su, Mengying Zhang, Wei Lv, Qin Chen, Fuxue Chen, Dechang Chu, Dongshu Du, Yuhui Zhang
Alzheimer's disease (AD) accounts for almost three quarters of dementia patients and interferes people's normal life. Great progress has been made recently in the study of Acetylcholinesterase (AChE), known as one of AD's biomarkers. In this study, acetylcholinesterase inhibitors (AChEI) were collected to build a two-dimensional structure-activity relationship (2D-SAR) model and three-dimensional quantitative structure-activity relationship (3D-QSAR) model based on feature selection method combined with random forest...
March 9, 2017: Molecular Diversity
Jin Zhang, Ju-Fang Peng, Tao Wang, Yang Kang, Sisi Jing, Zun-Ting Zhang
3-phenol-1H-pyrazoles (2), 4-halogeno-3-phenol-1H-pyrazoles (3) and 2-(1-phenol-1H-pyrazol-5-yl)phenols (4) were prepared by the condensation of (E)-3-(dimethylamino)-1-phenylprop-2-en-1-ones and hydrazine hydrate or phenylhydrazine in good yields. They were evaluated against five phytopathogens fungi, namely Cytospora sp., Colletotrichum gloeosporioides, Botrytis cinerea, Alternaria solani and Fusarium solani in vitro. Most of the above-mentioned compounds exhibited activities. For example, 4-chloro-2-(1H-pyrazol-3-yl)phenol (3k) and 4-bromo-3-phenol-1H-pyrazole (3b) showed good and broad-spectrum antifungal properties against Cytospora sp...
February 28, 2017: Molecular Diversity
Yang Li, Yang Wang, Hongtao Zou
In this work, a facile and general three-step one-pot synthesis of structurally new (E)-6-chloro-2-(aryl/hetarylvinyl)quinoline-3-carboxylic acid derivatives has been achieved from easily available ethyl 6-chloro-2-(chloromethyl) quinoline-3-carboxylate and aromatic or heteroaromatic aldehydes. This strategy features simple one-pot operation, tolerance of a wide range of substituents, and good yields. Moreover, these newly synthesized compounds belong to a new class of quinoline derivatives and could be good candidates for the development of more complex quinoline compounds for use in medicinal chemistry...
February 23, 2017: Molecular Diversity
Alejandro Speck-Planche, M Natália D S Cordeiro
Breast cancer is the most frequent cancer reported in women, being responsible for hundreds of thousands of deaths. Chemotherapy has proven to be effective against this malignant neoplasm depending on different biological factors such as the histopathology, grade, and stage, among others. However, breast cancer cells have become resistant to current chemotherapeutic regimens, urging the discovery of new anti-breast cancer drugs. Computational approaches have the potential to offer promising alternatives to accelerate the search for potent and versatile anti-breast cancer agents...
February 13, 2017: Molecular Diversity
Issa Yavari, Leila Baoosi, Mohammad R Halvagar
A one-pot synthesis of dihydro-1H-pyrrolizine derivatives via [Formula: see text] cycloaddition reaction of azomethine ylides, prepared in situ from proline and ninhydrin, with dialkyl acetylenedicarboxylates, in alcohols, is described. When sarcosine was used instead of proline, functionalized spiropyrrolizines were obtained. Under these conditions, alkyl propiolates produced stable spirans.
February 12, 2017: Molecular Diversity
Ali Darehkordi, Mahin Ramezani
A new class of (2R,4S)-N-aryl-4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide compounds was synthesized by a facile one-pot reaction of trans-4-hydroxy proline and trifluoroacetimidoyl chlorides in the presence of [Formula: see text]-nanoparticles as a catalyst and sodium bicarbonate as a base. Synthesized compounds showed cytotoxicity with [Formula: see text] values of 15.3-70.3 [Formula: see text] against K562 (Homo sapiens, human) cells. The results of the study provide a valuable method for one-pot synthesis of trans-4-hydroxy proline-based N-(2,2,2-trifluoroacetylated) compounds...
February 11, 2017: Molecular Diversity
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