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Molecular Diversity

Fatima Belkhadem, Adil A Othman
Four N- and S-glycosides 13-16 having nucleobases 7-12 binding to sugar molecules from one side and to 3,5-dinitrophenyl moieties from another side were synthesized from 3,5-dinitrobenzoic acid 2. The synthetic intermediates, hydrazide 5 and thiosemicarbazide 6 regarded as important key compounds for the synthesis of nucleobases 7-12, each was obtained by two approaches. Structures of synthesized compounds were determined spectroscopically. Antibacterial activities for synthetic intermediates and glycosides were assessed using the paper disk diffusion method against Gram-negative bacteria: Pseudomonas aeruginosa, Pseudomonas fluorescens, and Escherichia coli and Gram-positive bacteria: Bacillus cereus and Staphylococcus aureus...
October 19, 2016: Molecular Diversity
María Gálvez-Llompart, Maria C Recio, Ramón García-Domenech, Jorge Gálvez
In the present paper, a strategy to identify novel compounds against ulcerative colitis (UC) by molecular topology (MT) is presented. Several quantitative structure-activity relationship (QSAR) models based on molecular topology have been developed to predict inducible nitric oxide synthase (iNOS) and tumor necrosis factor alpha ([Formula: see text]) mediated anti-ulcerative colitis (UC) activity and protective activity against a dextran sulfate sodium (DSS)-induced UC model. Each one has been used for the screening of four previously selected compounds as potential therapeutic agents for UC: alizarin-3-methyliminodiacetic acid (AMA), Calcein, (+)-dibenzyl-L-tartrate, and Ro 41-0960...
October 12, 2016: Molecular Diversity
Joanna Matysiak, Andrzej Niewiadomy
Imidazo[2,1-b][1,3,4]thiadiazoles have been recognized to possess antiproliferative potency towards a wide spectrum of cancer cell lines. QSAR investigations on a set of 42 di(tri)substituted imidazo[2,1-b][1,3,4]thiadiazoles were carried out to find the descriptors determining their biological potency. Three-variable equations were obtained by combinatorial protocols in multiple linear regression (CP MLR) for all three studied cancer cell lines. They showed that lipophilicity, electronic, and steric factors are decisive for the antiproliferative potency of compounds and indicate the important role of nitrogen atoms of imidazothiadiazole ring in the interactions with the molecular target...
October 8, 2016: Molecular Diversity
Priyabrata Roy, Chandan Bodhak, Animesh Pramanik
A one-pot three-component protocol has been developed for the synthesis of amino ester-embedded benzimidazoles under metal-free neutral conditions. Sequentially, the methodology involves coupling of an amino ester with 1-fluoro-2-nitrobenzene, reduction of the coupled nitroarene by sodium dithionite, and cyclization of the corresponding diamine with an aldehyde.
September 27, 2016: Molecular Diversity
Yuliya V Sherstyuk, Alexandra L Zakharenko, Mikhail M Kutuzov, Polina V Chalova, Maria V Sukhanova, Olga I Lavrik, Vladimir N Silnikov, Tatyana V Abramova
A versatile strategy for the synthesis of [Formula: see text] mimetics was developed, involving an efficient pyrophosphate linkage formation in key conjugates containing a functional amino group which acts as useful reactive anchor for further derivatization. These [Formula: see text] mimetics consist of ADP conjugated through a diphosphate chain to an extended aliphatic linker bearing an aromatic acid residue. A number of conjugates containing aromatic carboxylic acids were found to inhibit poly(ADP-ribose) synthesis catalyzed by poly(ADP-ribose) polymerase-1 (PARP-1)...
September 27, 2016: Molecular Diversity
Hamza Karakuş, Yaşar Dürüst
The reaction of C-(4-substituted-phenyl)-N-(benzoyl)-N-methylglycines with benzo[b]thiophene 1,1-dioxide unexpectedly gave benzothiophene-fused pyrrole derivatives in toluene under microwave irradiation via a cycloaddition and metal-free Pummerer-type sulfone deoxygenation path. In order to obtain the desired sulfone derivatives, the sulfide group underwent oxidation with m-CPBA to afford sulfones. The structures of all the new products were elucidated by spectroscopic/physical methods and, in two cases, by X-ray diffraction...
September 27, 2016: Molecular Diversity
Martina Tireli, Kristina Starčević, Tamara Martinović, Sandra Kraljević Pavelić, Grace Karminski-Zamola, Marijana Hranjec
A series of pyrido[1,2-a]benzimidazoles has been designed, and novel examples are synthesized and evaluated for their potential antiproliferative activity against four human tumour cell lines-cervical (HeLa), colorectal (SW620), breast (MCF-7) and hepatocellular carcinoma (HepG2). In addition, their antioxidative potency has been evaluated by in vitro spectrophotometric assays. Preliminary structure-activity relationships among the synthesized compounds are discussed. Evaluation of their antioxidative capacity has shown that two compounds (25 and 26) possess promising reducing characteristics and free radical scavenging activity...
September 27, 2016: Molecular Diversity
Suman Swami, Arunava Agarwala, Rahul Shrivastava
An efficient, mild, and expeditious synthetic protocol has been developed for the synthesis of structurally diverse 3-amino-imidazo[1,2-a]pyridines, involving a three-component, one-pot cyclocondensation reaction of 2-aminobenzothiazole/2-aminoazines, ethyl isocyanoacetate/tert-butyl isocyanides, and pyrazole-3(4)-carbaldehyde/substituted aromatic carbonyl compounds in 45 min. using In(OTf)[Formula: see text] as a catalyst in toluene. Mild reaction conditions, high atom economy, operational simplicity, short reaction time, and structural diversity with high product conversion are among the advantages of the present synthetic protocol...
September 26, 2016: Molecular Diversity
Thangaraj Arasakumar, Sadasivam Mathusalini, Athar Ata, Ramasamy Shankar, Subashini Gopalan, Krishnasamy Lakshmi, Pandiyarajan Sakthivel, Palathurai Subramaniam Mohan
A series of 4-quinolone-3-carboxylic acid-containing spirooxindole-pyrrolidine derivatives was synthesized via multicomponent 1,3-dipolar cycloaddition reactions of azomethine ylides with new (E)-4-oxo-6-(3-phenyl-acryloyl)-1,4-dihydroquinoline-3-carboxylic acids in good yields with high regioselectivity. The cycloadducts were characterized by analytical and spectral data including [Formula: see text], [Formula: see text], 2D NMR and mass spectroscopy. The structure of one of the compounds (8a) was investigated theoretically by computational techniques...
September 26, 2016: Molecular Diversity
Sakineh Asghari, Mohammad Qandalee, Amir Ali Sarmadi
A direct entry and simple process for the synthesis of [Formula: see text]-spiroiminolactones present in a large number of natural products has been developed. In the first step, the synthesis of parabanic acid derivatives was commenced from the reaction of [Formula: see text]-disubstituted urea and thiourea with oxalyl chloride, then a three-component reaction was carried out with isocyanides, acetylenic esters, and [Formula: see text]-disubstituted parabanic acid derivatives. The method allows the construction of a variety of [Formula: see text]-spiroiminolactone structures in good to high yields starting from readily available precursors...
September 20, 2016: Molecular Diversity
Ali Keivanloo, Shaghayegh Sadat Kazemi, Hossein Nasr-Isfahani, Abdolhamid Bamoniri
The reactions of several 2-chloroquinoline-3-carboxylate esters with propargyl alcohol and a secondary amine in the presence of palladium catalyst leads to the formation of new alkyl 1-amino substituted pyrrolo[1,2-a]quinoline-4-carboxylate derivatives. This one-pot process, carried out in the absence of any copper salt, provides an efficient method for the synthesis of functionalized pyrrolo[1,2-a]quinolines in good-to-high yields.
September 6, 2016: Molecular Diversity
Mohammad A Khanfar, Fahmy Banat, Shada Alabed, Saja Alqtaishat
High expression of Nek2 has been detected in several types of cancer and it represents a novel target for human cancer. In the current study, structure-based pharmacophore modeling combined with multiple linear regression (MLR)-based QSAR analyses was applied to disclose the structural requirements for NEK2 inhibition. Generated pharmacophoric models were initially validated with receiver operating characteristic (ROC) curve, and optimum models were subsequently implemented in QSAR modeling with other physiochemical descriptors...
September 6, 2016: Molecular Diversity
Linwei Chen, Yongxian Liu, Hongjian Song, Yuxiu Liu, Lizhong Wang, Qingmin Wang
To systematically investigate the influence of the variation of the original skeletons and spatial configuration of 2,3-fused indole natural products on antiviral activities, two types of structurally novel and potent pseudo-indole natural product derivatives, 1,2-fused indole and spiroindoline, with different substituents were direct synthesized from 2-halo anilines, and their antiviral activities against tobacco mosaic virus (TMV) were evaluated. The results showed that these compounds exhibited good anti-TMV activity, especially 3f, 3g, 3i, 5e, 5h, and 5l, which were more potent than the commercial anti-virus agent ribavirin...
September 3, 2016: Molecular Diversity
Andrew S Bell, Joseph Bradley, Jeremy R Everett, Jens Loesel, David McLoughlin, James Mills, Marie-Claire Peakman, Robert E Sharp, Christine Williams, Hongyao Zhu
High-throughput screening (HTS) is an effective method for lead and probe discovery that is widely used in industry and academia to identify novel chemical matter and to initiate the drug discovery process. However, HTS can be time consuming and costly and the use of subsets as an efficient alternative to screening entire compound collections has been investigated. Subsets may be selected on the basis of chemical diversity, molecular properties, biological activity diversity or biological target focus. Previously, we described a novel form of subset screening: plate-based diversity subset (PBDS) screening, in which the screening subset is constructed by plate selection (rather than individual compound cherry-picking), using algorithms that select for compound quality and chemical diversity on a plate basis...
November 2016: Molecular Diversity
Jin Zhang, Ju-Fang Peng, Yu-Bin Bai, Ping Wang, Tao Wang, Jin-Ming Gao, Zun-Ting Zhang
5,6-Diarylpyrazolo[1,5-a]pyrimidines (3) and 6,7-diarylpyrazolo[1,5-a]pyrimidines (4) were chemoselectively synthesized by the condensation of isoflavone (1) and 3-aminopyrazole (2). 5,6-Diarylpyrazolo[1,5-a]pyrimidines (3) were obtained via microwave irradiation, and 6,7-diarylpyrazolo[1,5-a]pyrimidines (4) were obtained via conventional heating. In addition, the pyrimidine derivatives 3 and 4 were evaluated against five phytopathogenic fungi (Cytospora sp., Colletotrichum gloeosporioides, Botrytis cinerea, Alternaria solani, and Fusarium solani) using the mycelium growth rate method...
November 2016: Molecular Diversity
Eduardo Enciso, Juan I Sarmiento-Sánchez, Héctor S López-Moreno, Adrián Ochoa-Terán, Ulises Osuna-Martínez, Evangelina Beltrán-López
The quinazolin-2,4-dione moiety is found in many compounds with important biological activities making it a target for its synthesis. In this work, a one-pot three-step synthesis of new quinazolin-2,4-diones from phthalic anhydrides and their activity against Leishmania mexicana are described. The new quinazolin-2,4-diones were isolated with yields in the range of 32-70 %. All compounds displayed lower cytotoxicity in RAW 264.7 macrophage over miltefosine. Compound 6,7-dichloro-3-phenylquinazoline-2,4(1H,3H)-dione (6e) displayed an attractive profile which includes anti-Leishmania mexicana activity ([Formula: see text] [Formula: see text]M), much lower cytotoxic activity ([Formula: see text] [Formula: see text]M) and a high selective index ([Formula: see text]) proving to be superior to miltefosine...
November 2016: Molecular Diversity
Sagiv Weintraub, Tali Yarnitzky, Shirin Kahremany, Iliana Barrera, Olga Viskind, Kobi Rosenblum, Masha Y Niv, Arie Gruzman
Protein kinase RNA-activated (PKR) plays an important role in a broad range of intracellular regulatory mechanisms and in the pathophysiology of many human diseases, including microbial and viral infections, cancer, diabetes and neurodegenerative disorders. Recently, several potent PKR inhibitors have been synthesized. However, the enzyme's multifunctional character and a multitude of PKR downstream targets have prevented the successful transformation of such inhibitors into effective drugs. Thus, the need for additional PKR inhibitors remains...
November 2016: Molecular Diversity
Naiyuan Chen, Wengui Duan, Guishan Lin, Luzhi Liu, Rui Zhang, Dianpeng Li
In an attempt to search for new natural products-based antifungal agents, a series of novel dehydroabietic acid derivatives bearing a 1,3,4-thiadiazole-thiazolidinone moiety were designed and synthesized. The primary bioassay used showed that at a concentration of [Formula: see text], the target compounds 3c, 3f, and 3n exhibited excellent antifungal activity (91.3 % inhibition) against Gibberella zeae, which was equivalent to the commercial antifungal drug azoxystrobin (positive control).
November 2016: Molecular Diversity
M S R Murty, Mohana Rao Katiki, Jagadeesh Babu Nanubolu, Srujana Garimella, Sowjanya Polepalli, Nishant Jain, Sudheer Kumar Buddana, R S Prakasham
A new class of compounds, structurally related to the breast cancer drug tamoxifen, was designed and synthesized. The McMurry coupling reaction was used as the key synthetic step in the preparation of these analogs, and the structural assignments were made on the basis of [Formula: see text] NMR, [Formula: see text] NMR, and HRMS studies. The absolute stereochemistry of E and Z isomers was unambiguously confirmed by a single-crystal X-ray diffraction analysis. Water was found to be an inexpensive nontoxic and effective medium for the C-N bond formation...
August 2016: Molecular Diversity
Mohammad Navid Soltani Rad, Somayeh Behrouz, Marzieh Behrouz, Akram Sami, Mehdi Mardkhoshnood, Ali Zarenezhad, Elham Zarenezhad
The design, synthesis and biological study of several novel 1,2,3-triazolyl [Formula: see text]-hydroxy alkyl/carbazole hybrid molecules as a new type of antifungal agent has been described. In this synthesis, the N-alkylation reaction of carbazol-9-ide potassium salt with 3-bromoprop-1-yne afforded 9-(prop-2-ynyl)-9H-carbazole. The 'Click' Huisgen cycloaddition reaction of 9-(prop-2-ynyl)-9H-carbazole with diverse [Formula: see text]-azido alcohols in the presence of copper-doped silica cuprous sulphate led to target molecules in excellent yields...
August 2016: Molecular Diversity
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