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Molecular Diversity

Ruchi Verma, Indira Bairy, Mradul Tiwari, G Varadaraj Bhat, G Gautham Shenoy
A series of novel 2-amino-4-(3-hydroxy-4-phenoxyphenyl)-6-(4-substituted phenyl) nicotinonitriles were synthesized and evaluated against HepG2, A-549 and Vero cell lines. Compounds 3b (IC50 16.74 ± 0.45 µM) and 3p (IC50 10.57 ± 0.54 µM) were found to be the most active compounds against A-549 cell line among the evaluated compounds. Further 3b- and 3p-induced apoptosis was characterized by AO/EB (acridine orange/ethidium bromide) nuclear staining method and also by DNA fragmentation study. A decrease in cell viability and initiation of apoptosis was clearly evident through the morphological changes in the A-549 cells treated with 3b and 3p when stained with this method...
November 14, 2018: Molecular Diversity
Alejandro Speck-Planche, Marcus T Scotti
Epigenetics has become a focus of interest in drug discovery. In this sense, bromodomain-containing proteins have emerged as potential epigenetic targets in cancer research and other therapeutic areas. Several computational approaches have been applied to the prediction of bromodomain inhibitors. Nevertheless, such approaches have several drawbacks such as the fact that they predict activity against only one bromodomain-containing protein, using structurally related compounds. Also, there are no reports focused on meaningfully analyzing the physicochemical/structural features that are necessary for the design of a bromodomain inhibitor...
November 12, 2018: Molecular Diversity
Sara Ranjbar, Najmeh Edraki, Omidreza Firuzi, Mehdi Khoshneviszadeh, Ramin Miri
5-Oxo-hexahydroquinoline (5-oxo-HHQ) represents a biologically attractive fused heterocyclic core. Various synthetic analogs of 5-oxo-HHQ have been synthesized and assessed for different biological activities. Some derivatives have exhibited myorelaxant, analgesic, anticancer, antibacterial, antifungal, antitubercular, antimalarial, antioxidant, anti-inflammatory, multidrug resistance reversal, anti-Alzheimer, neuroprotective, antidiabetic, antidyslipidemic and antiosteoporotic activities. This review provides a comprehensive report regarding the preparation and pharmacological characterization of 5-oxo-HHQ derivatives that have been reported so far...
November 2, 2018: Molecular Diversity
Yang Chen, Zhuan Zhang, Wei Jiang, Mingjuan Zhang, Yiqun Li
RuIII incorporated with magnetic nanosized CMC/Fe3 O4 hybrid (RuIII @CMC/Fe3 O4 ) has readily developed by a very simple self-organized procedure of RuCl3 and Na-CMC/Fe3 O4 organic/inorganic hybrid. The self-organized fresh and recovered catalyst was well characterized by ICP-AES, FTIR, XRD, TGA-DSC-DTG, SEM-EDS-mapping, TEM, and XPS techniques. The elemental maps confirmed that the RuIII species are well dispersed in a homogeneous manner on the surface of CMC/Fe3 O4 magnetic hybrid nanoparticles. After full characterization, its catalytic activity was investigated in the synthesis of pyranopyrazole and polyhydroquinoline derivatives...
October 29, 2018: Molecular Diversity
Bushra Nisar, Syeda Laila Rubab, Abdul Rauf Raza, Sobia Tariq, Sana Jamshaid, Ayesha Sultan, Muhammad Nawaz Tahir
In the original publication, one of the co-authors name Sana Jamshaid was missed out. The correct authors' group is updated in this correction.
October 16, 2018: Molecular Diversity
Anu Manhas, Mohsin Y Lone, Prakash C Jha
Drug resistance has made malaria an untreatable disease and therefore intensified the need for the development of new drugs and the identification of potential drug targets. In this pursuit, in silico efforts made in the past have not shown significant responses. Therefore, in the present work, the multicomplex-based pharmacophore modeling approach was employed to construct the pharmacophores of the 16 selected Plasmodium falciparum (Pf) targets. All the constructed hypotheses (153) were screened against a focused dataset made up of experimental actives of the chosen targets (3705 inhibitors)...
October 12, 2018: Molecular Diversity
Sara Azad, Bi Bi Fatemeh Mirjalili
The present study describes an efficient and environmentally benign protocol for the synthesis of 2,3-dihydro-2-substituted-1H-naphtho[1,2-e][1,3]oxazine derivatives. Synthesis is done by one-pot three-component condensation of 2-naphthol, formaldehyde, and primary amines in the presence of Fe3 O4 @nano-cellulose/TiCl as a bio-based magnetic nano-catalyst under solvent-free conditions at room temperature grinding. This green procedure offers the advantages of high yield, short reaction time, environmental friendliness, easy workup, simple magnetic recovery of the catalyst and its reusability up to ten times without significant loss of catalytic activity...
October 12, 2018: Molecular Diversity
Zhi-Gang Zeng, Niu Liu, Fei Lin, Xun-Yuan Jiang, Han-Hong Xu
α-Aminophosphonates compounds containing 3,5-diphenyl-2-isoxazoline were synthesized and evaluated for their bioactivity. Seventeen of them showed good bioactivity (protection effect > 50%) in vivo against papaya ringspot virus, while two of them (V29 and V45) exhibited excellent antiviral activity (both 77.8%). In the latter case, the antiviral activity was close to that of antiphytovirucides ningnanmycin and dufulin (both 83.3%) at 500 mg/L. The preliminary structure-activity relationships indicated that the bioactivity was strongly influenced by the substituents...
October 10, 2018: Molecular Diversity
Alla P Toropova, Andrey A Toropov
Reliable prediction of anticancer potential of different substances for different cells using unambiguous algorithms is attractive alternative of experimental investigation of impacts of various anticancer agents to various cells. Quasi-SMILES is a sequence of symbols, which represents all available eclectic data, i.e. not only molecular structure, but also different conditions, which can have influence on examined endpoint (e.g. kinds of cells: human breast; human colon; human liver; human lung). In this work, quasi-SMILES have been used to establish predictive models for anticancer activity isoquinoline quinones related to different cells...
October 10, 2018: Molecular Diversity
Hui Zhang, Ji-Xia Ren, Jin-Xiang Ma, Lan Ding
The urinary tract toxicity is one of the major reasons for investigational drugs not coming into the market and even marketed drugs being restricted or withdrawn. The objective of this investigation is to develop an easily interpretable and practically applicable in silico prediction model of chemical-induced urinary tract toxicity by using naïve Bayes classifier. The genetic algorithm was used to select important molecular descriptors related to urinary tract toxicity, and the ECFP-6 fingerprint descriptors were applied to the urinary tract toxic/non-toxic fragments production...
October 8, 2018: Molecular Diversity
Yash Pal Singh, Amruta Pandey, Swati Vishwakarma, Gyan Modi
Iron plays a vital role in several cellular functions due to its unique physiochemical properties. Iron concentration increases in the brain with age due to multiple factors. Excessive amount of iron can lead to formation of reactive oxygen species. Neurodegenerative disorders are characterized by iron supplemented increase in oxidative stress and cellular damage. There is an urgent need of novel therapies which should not only provide symptomatic relief but also be able to modulate iron accumulation in the brain...
October 6, 2018: Molecular Diversity
Riccardo Zanni, Maria Galvez-Llompart, Inma Garcia-Pereira, Jorge Galvez, Ramon Garcia-Domenech
The aim of the present study is to show how molecular topology can be a powerful in silico tool for the prediction of the fungicidal activity of several diphenylamine derivatives against three fungal species (cucumber downy mildew, rice blast and cucumber gray mold). A multi-target QSAR model was developed, and two strategies were followed. First is the construction of a virtual library of molecules using DesMol2 program and a subsequent selection of potential active ones. Second is the selection of molecules from the literature on the basis of molecular scaffolds...
October 4, 2018: Molecular Diversity
Ana L Ocampo-Néstor, Ruth M López-Mayorga, Enrique F Castillo-Henkel, Itzia I Padilla-Martínez, José G Trujillo-Ferrara, Marvin A Soriano-Ursúa
Bladder relaxation through drug administration is an interesting topic in medicinal and combinatorial chemistry. In fact, compounds targeting catecholamine receptors [dopamine receptors and beta-adrenergic receptors (βAR) expressed in the bladder] are among the compounds commonly employed for this purpose. In particular, recent investigations have tended to focus on the β3 -adrenoceptor (β3 AR) as a target in the treatment of urinary incontinence and other disorders. However, organoboron compounds have been suggested as potent and efficient agents on these drug targets...
October 3, 2018: Molecular Diversity
Kotthireddy Kavitha, Devulapally Srikrishna, Balasubramanian Sridhar, Pasula Aparna
An unusual and unexpected synthesis of 3-(2-(arylamino)thiazol-4-yl)-2H-chromen-2-ones has been observed by the reaction of ethyl 2-(chloromethyl)-2-hydroxy-2H-chromene-3-carboxylate with various arylthioureas in ethanol under mild reaction conditions with excellent yields. The ambiguity in the structure of the obtained products has been solved by recording its single-crystal X-ray analysis. This protocol has been found to be a novel approach for the preparation of title compounds via benzopyran ring opening...
October 1, 2018: Molecular Diversity
Aseyeh Ghaedi, Ghasem Rezanejade Bardajee, Ahmad Mirshokrayi, Mohammad Mahdavi, Tahmineh Akbarzadeh
In this report, a facile, operationally, simple and highly efficient one-pot coupling of 2,6-diaminopyrimidin-4(3H)-one and ethyl-2,4-dioxo-4-phenylbutanoate derivatives is reported. This method afforded a novel series of ethyl-2-amino-3,4-dihydro-4-oxo-5-phenyl pyrido[2,3-d] pyrimidine-7-carboxylate heterocycle derivatives in high yields under refluxing AcOH.
September 20, 2018: Molecular Diversity
Lili Zhong, Chenhui Hou, Liang Zhang, Jianchun Zhao, Feng Li, Wenbao Li
Deuterium substitution has been widely known that can improve the pharmacokinetic profiles due to isotope effect. Herein, a series of deuterated sorafenib derivatives have been synthesized and characterized by 1 H NMR, 13 C NMR and MS. Their antitumor activities were evaluated in vitro against human hepatoma cell line HepG2 and human cervical carcinoma cell line HeLa. The LogP values were detected by high-performance liquid chromatography. Subsequently, the metabolic stability and pharmacokinetics study were assessed in vitro and in vivo...
September 20, 2018: Molecular Diversity
Satya Karuna Pulakhandam, Naresh Kumar Katari, Sreekantha B Jonnalagadda
A novel design and efficient protocol for the synthesis of new class of 6-substituted quinazoline-2-thiols is reported. The derivatization of the thioquinazolines is achieved in a strategic manner using 2-aminobenzylamine. The functionalization of the aniline followed by construction of the heterocyclic ring provides a facile way to synthesize these bifunctional quinazolines.
September 20, 2018: Molecular Diversity
Maryam Nourisefat, Farhad Panahi, Ali Khalafi-Nezhad
In this study, amino acids and peptides were used as reactants in a Hantzsch multicomponent reaction in order to synthesize new structurally diverse molecules containing these synthons. As well, an applicable strategy for modification of these natural molecules with heterocycle backbones such as pyrimidine, xanthene and acridine is introduced. Using this method, a set of new amino acid- and peptide-functionalized heterocycles were synthesized in good to excellent yields under mild conditions. Furthermore, carbohydrates were used as substrates in the synthesis of some derivatives...
September 5, 2018: Molecular Diversity
Ali Darehkordi, Mahdiyeh Talebizadeh, Mohammad Anary-Abbasinejad
Ethyl 2-cyano-4,4,4-trifluoro-3-(phenylamino)but-2-enoates have been synthesized by reaction of ethyl 2-cyanoacetate with trifluoroacetimidoyl chloride derivatives using sodium hydride in acetonitrile by conventional and microwave irradiation methods. Then, intramolecular cyclization of these products in nitrobenzene under reflux conditions afforded a new series of substituted (trifluoromethyl)quinoline-3-carbonitrile derivatives in quantitative yields.
September 3, 2018: Molecular Diversity
Abdel-Ghany A El-Helby, Rezk R A Ayyad, Khaled El-Adl, Hazem Elkady
In view of the anticonvulsant activity reported for phthalazine derivatives as non-competitive AMPA receptor antagonists, a new series of phthalazine-1,4-diones (2-12) were designed and synthesized. The neurotoxicity was assessed using rotarod test. The molecular docking was performed for the synthesized compounds to assess their binding affinities toward AMPA receptor as non-competitive antagonists. The molecular modeling data were strongly interrelated to biological screening data. Compounds 8, 7b , 7a , 10 and 3a exhibited the highest binding affinities as non-competitive AMPA receptor antagonists and also showed the highest relative potencies of 1...
August 30, 2018: Molecular Diversity
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