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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
Nazia Kausar, Abdulla Al Masum, Md Maidul Islam, Asish R Das
A catalyst-free green methodology for the synthesis of pharmacologically important spirooxindole derivatives has been developed by a three-component domino reaction between isatin, various amino compounds, and 1,3-dicarbonyl or 3-phenylisoxazolone compounds in ethyl L-lactate medium at room temperature. This new efficient synthetic method facilitated the formation of a wide range of biologically significant spirooxindole derivatives (including 17 new spirooxindoles) under very mild conditions. The cytotoxic activity of one of the isoxazole-fused spirooxindoles was evaluated in MDA-MB 468 breast cancer cell line...
February 11, 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...
February 9, 2017: Molecular Diversity
Santhosh Kumar Nagarajan, Sathya Babu, Thirumurthy Madhavan
We report on SSTR5 receptor modeling and its interaction with reported antagonist and agonist molecules. Modeling of the SSTR5 receptor was carried out using multiple templates with the aim of improving the precision of the generated models. The selective SSTR5 antagonists, agonists and native somatostatin SRIF-14 were employed to propose the binding site of SSTR5 and to identify the critical residues involved in the interaction of the receptor with other molecules. Residues Q2.63, D3.32, Q3.36, C186, Y7.34 and Y7...
February 2, 2017: Molecular Diversity
Yong-Xiang Zheng, Zhan Xun, Juan-Juan Zhang, Zhi-Bin Huang, Da-Qing Shi
A concise, efficient one-pot synthesis of functionalized chromeno[4,3-b]pyridine derivatives via a three-component reaction of 4-oxo-4H-chromene-3-carbaldehydes, malononitrile or cyanoacetates, and aromatic amines under catalyst-free conditions in an environmentally friendly medium (ethanol-water, 3:1 v/v) is described. This synthesis involves a group-assisted purification process, which avoids traditional recrystallization and chromatographic purification methods.
January 31, 2017: Molecular Diversity
Nagi Reddy Vanga, Anudeep Kota, Ramakrishna Sistla, Mallavadhani Uppuluri
(+)-Usnic acid ((R)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzo-furandione), a dibenzofuran isolated from the lichen Usnea longissima, has been chemically transformed to synthesize a series of sixteen novel triazole analogs by click chemistry approach. The synthesized compounds were tested for their anti-inflammatory potential against the cytokines TNF-[Formula: see text] and IL-1[Formula: see text] in U937 cell lines. The bromo enamines (2a, 2b), azido enamines (3a, 3b) and triazole analogs (4f, 4g, 4h, 5f, 5g and 5h) exhibited promising anti-inflammatory activity against TNF-[Formula: see text] with [Formula: see text] values ranging from 1...
January 27, 2017: Molecular Diversity
Luminita Crisan, Sorin Avram, Liliana Pacureanu
The current study was conducted to elaborate a novel pharmacophore model to accurately map selective glycogen synthase kinase-3 (GSK-3) inhibitors, and perform virtual screening and drug repurposing. Pharmacophore modeling was developed using PHASE on a data set of 203 maleimides. Two benchmarking validation data sets with focus on selectivity were assembled using ChEMBL and PubChem GSK-3 confirmatory assays. A drug repurposing experiment linking pharmacophore matching with drug information originating from multiple data sources was performed...
January 21, 2017: Molecular Diversity
Issa Yavari, Leila Baoosi, Mohammad R Halvagar
An efficient synthesis of tetraalkyl 6a-hydroxy-3-alkyl-3H,6aH-acenaphtho[1,2-g] pyrrolizine-1,2,5,6-tetracarboxylates via the 1,3-dipolar cycloaddition reaction of azomethine ylides (generated in situ from [Formula: see text]-amino acids and acenaphthylene-1,2-dione) with dialkyl acetylenedicarboxylates is described. When glycine was used instead of alanine, phenylalanine, valine, or isoleucine, dialkyl (E)-1[Formula: see text]-(1,4-dialkoxy-1,4-dioxobut-2-en-2-yl)-2-oxo-[Formula: see text],5[Formula: see text]-dihydro-2H-spiro [acenaphthylene-1,2[Formula: see text]-pyrrole]-3[Formula: see text],4[Formula: see text]-dicarboxylates were obtained...
January 13, 2017: Molecular Diversity
Melissa O'Brien, Rachael Weagle, Donald Corkum, Minati Kuanar, Prabhu P Mohapatra, Amitabh Jha
Substituted isoindoloquinolinones were obtained from N-aryl-3-hydroxyisoindolinones and aryl alkynes under Lewis acid-catalyzed conditions in 30-99% yields.
January 5, 2017: Molecular Diversity
Veera Swamy Konkala, Pramod Kumar Dubey
An efficient and green synthesis of pyrazolyl-2,4-thiazolidinediones/pyrazolyl-2-iminothiazolidine-4-ones 7(a-j) has been developed using urea/thiourea as catalyst. Two methods (A and B) have been introduced for the synthesis of these compounds. Method A performed well for the condensation of pyrazole-4-carboxaldehydes 4(a-e) with 2-iminothiazolidin-4-one 5a and with 2,4-thiazolidinedione 5b at 110 [Formula: see text] for 16-20 min to furnish (Z)-5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)thiazolidine-2,4-diones 7(a-j) in excellent yields...
January 4, 2017: Molecular Diversity
Karthik Lingineni, Vilas Belekar, Sujit R Tangadpalliwar, Prabha Garg
Drugs acting on central nervous system (CNS) may take longer duration to reach the market as these compounds have a higher attrition rate in clinical trials due to the complexity of the brain, side effects, and poor blood-brain barrier (BBB) permeability compared to non-CNS-acting compounds. The roles of active efflux transporters with BBB are still unclear. The aim of the present work was to develop a predictive model for BBB permeability that includes the MRP-1 transporter, which is considered as an active efflux transporter...
January 3, 2017: Molecular Diversity
Ahmad Shaabani, Heshmatollah Sepahvand, Mahmoud Borjian Boroujeni, Mohammad Tayeb Faroghi
A one-pot three-component cascade reaction for the green synthesis of a new class of 2-amino-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-ones was developed from the condensation of aromatic aldehydes with 2,6-diaminopyrimidin-4(3H)-one and acetophenone derivatives or various cyclic ketones in the presence of a catalytic amount of sodium carbonate in a mixture of water and ethanol at 60  [Formula: see text]. This reaction led to the construction of two carbon-carbon bonds and one carbon-nitrogen bond in a single synthetic step...
February 2017: Molecular Diversity
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