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Molecular Diversity

Issa Yavari, Nooshin Zahedi, Leila Baoosi, Stavroula Skoulika
A synthesis of functionalized 4,5-bis(phenylimino)-1,3-thiazolidine-2-ylidenes via a simple reaction between ketene [Formula: see text]-acetals (derived from isothiocyanates and acetonitrile derivatives) with N,[Formula: see text]-diphenyloxalimidoyl dichloride in the presence of KOH in DMF is described. When CS[Formula: see text] was used as the heterocumulene component, the reaction led to the formation of 4,5-bis(phenylimino)-1,3-dithiolan-2-ylidene derivatives, in moderate to good yields.
September 21, 2017: Molecular Diversity
A S P Pereira, M J Bester, Z Apostolides
Pelargonium sidoides DC (Geraniaceae) is a medicinal plant indigenous to Southern Africa that has been widely evaluated for its use in the treatment of upper respiratory tract infections. In recent studies, the anti-proliferative potential of P. sidoides was shown, and several phenolic compounds were identified as the bioactive compounds. Little, however, is known regarding their anti-proliferative protein targets. In this study, the anti-proliferative mechanisms of P. sidoides through in silico target identification and network pharmacology methodologies were evaluated...
September 18, 2017: Molecular Diversity
Huan Du, Zhijiang Fan, Lan Yang, Xiaoping Bao
A series of novel quinazolin-4-one derivatives (7a-7n) bearing the 7-oxo-1,2,4-triazolo[1,5-a]pyrimidine moiety were designed, synthesized and evaluated for their inhibition activities against phytopathogenic bacteria and fungi in vitro. All of the target compounds were fully characterized through [Formula: see text] NMR, [Formula: see text] NMR, HRMS and IR spectra. Among these compounds, the structure of compound 7e was unambiguously confirmed via single-crystal X-ray diffraction analysis. The turbidimetric assays indicated that compounds 7b, 7d, 7g, 7k and 7n exhibited much more potent inhibition activities against the pathogen Xanthomonas oryzae pv...
September 6, 2017: Molecular Diversity
Ashok Dongamanti, Vikas Kumar Aamate, Mohan Gandhi Devulapally, Srinivas Gundu, Saikrishna Balabadra, Vijjulatha Manga, Perumal Yogeeswari, Dharmarajan Sriram, Sridhar Balasubramanian
On the basis of reported antimycobacterial property of chroman-4-one pharmacophore, a series of chemically modified bis-spirochromanones were synthesized starting from 2-hydroxyacetophenone and 1,4-dioxaspiro[4.5] decan-8-one using a Kabbe condensation approach. The synthesized bis-spirochromanones were established based on their spectral data and X-ray crystal structure of 6e. All synthesized compounds were evaluated against Mycobacterium tuberculosis H37Rv (ATCC 27294) strain, finding that some products exhibited good antimycobacterial activity with minimum inhibitory concentration as low as [Formula: see text]...
August 24, 2017: Molecular Diversity
Masoud Sadeghzadeh, Maryam Salahinejad, Nahid Zarezadeh, Mehdi Ghandi, Maryam Keshavarz Baghery
In current study, antitumor activity of two series of the newly synthesized spiropyrroloquinoline isoindolinone and spiropyrroloquinoline aza-isoindolinone scaffolds was evaluated against three human breast normal and cancer cell lines (MCF-10A, MCF-7 and SK-BR-3) and compared with cytotoxicity values of doxorubicin and colchicine as the standard drugs. It was found that several compounds were endowed with cytotoxicity in the low micromolar range. Among these two series, compounds 6i, 6j, 6k and 7l, 7m, 7n, 7o containing 3-ethyl-1H-indole moiety were found to be highly effective against both cancer cell lines ranging from [Formula: see text] to [Formula: see text] in comparison with the corresponding analogs...
August 23, 2017: Molecular Diversity
Dionisio A Olmedo, Mariana González-Medina, Mahabir P Gupta, José L Medina-Franco
In this work, we discuss the characterization and diversity analysis of 354 natural products (NPs) from Panama, systematically analyzed for the first time. The in-house database was compared to NPs from Brazil, compounds from Traditional Chinese Medicine, natural and semisynthetic collections used in high-throughput screening, and compounds from ChEMBL. An analysis of the "global diversity" was conducted using molecular properties of pharmaceutical interest, three molecular fingerprints of different design, molecular scaffolds, and molecular complexity...
August 22, 2017: Molecular Diversity
Zhansheng Wang, Hui Xu, Lirong Yan, Qingyang Li, Liangce Rong
An efficient and green reaction of isatins, 3-amino-1-phenyl-2-pyrazolin-5-one (3-amine-1H-pyrazole), and [Formula: see text]-diketone in aqueous medium in the presence of [Formula: see text]-[Formula: see text] is reported, and a series of novel spirocompounds was obtained with high yields. The advantages of this reaction were simple procedure, moderate reaction conditions, and wide range of substrates. More importantly, the catalyst [Formula: see text]-[Formula: see text] could be recovered for reuse up to five times...
August 21, 2017: Molecular Diversity
Abeer M El-Naggar, Mohsen M Abou-El-Regal, Souad A El-Metwally, Farag F Sherbiny, Ibrahim H Eissa
Thymidylate synthase (TS), one of folate-dependent enzymes, is a key and well-recognized target for anticancer agents. In this study, a series of 6-aryl-5-cyano thiouracil derivatives were designed and synthesized in accordance with essential pharmacophoric features of known TS inhibitors. Nineteen compounds were screened in vitro for their anti-proliferative activities toward HePG-2, MCF-7, HCT-116, and PC-3 cell lines. Compounds [Formula: see text], [Formula: see text], and 24 exhibited high anti-proliferative activity, comparable to that of 5-fluorouracil...
August 16, 2017: Molecular Diversity
Qiang Lei, Saiyang Zhang, Manli Liu, Jia Li, Xi Zhang, Yue Long
By combining triazenes with chalcones, we designed and synthesized 12 novel glycosides. The antiproliferative activity of all products was screened using an MTT assay against MGC803 cells and PC-3 cells. Compound [Formula: see text] displayed more potent antiproliferative activity than dacarbazine. Furthermore, we explored the preliminary structure activity relationship of all target compounds. The derivatives in this work might serve as bioactive fragments and lead compounds for developing more potent cytotoxic agents...
August 8, 2017: Molecular Diversity
Bruna Á Pereira, Alcione V de Bastos, Wystan K O Teixeira, Sidnei Moura E Silva, Alex F C Flores, Darlene C Flores
An elegant, efficient, and highly regioselective approach for the synthesis of novel methyl 5-amino-3-(methylthio)-1-differently substituted-1H-pyrazole-4-carboxylates is reported. The procedure involves the cyclocondensation of [Formula: see text]-oxeketene [Formula: see text]-dimethyl acetal building blocks with different alkyl, aryl, and heterocyclic acid hydrazides. The novel molecules were obtained in good yields and their identities confirmed by NMR and HRMS spectrometry.
August 8, 2017: Molecular Diversity
Paola Acosta, Braulio Insuasty, Rodrigo Abonia, Margarita Gutierrez, Jairo Quiroga
An efficient route for the synthesis of novel 7-aryl and 7-spiropyrazolo[4[Formula: see text],3[Formula: see text]:5,6]pyrido[2,3-d]pyrimidine derivatives is described. These compounds were obtained by a cyclocondensation reaction between pyrazolopyridinediamines 4 and aldehydes 5 or cyclic ketones 6 in the presence of acetic acid as catalyst. This procedure provides the desired compounds in good yields under a simple two-step methodology. The obtained compounds were evaluated as AChE inhibitors and showed weak AChe inhibition with [Formula: see text]...
August 7, 2017: Molecular Diversity
Dong-Jun Fu, Ruo-Han Zhao, Jia-Huan Li, Jia-Jia Yang, Ruo-Wang Mao, Bo-Wen Wu, Ping Li, Xiao-Lin Zi, Qing-Qing Zhang, Hui-Jie Cai, Sai-Yang Zhang, Yan-Bing Zhang, Hong-Min Liu
Novel phenothiazine-dithiocarbamate analogues were designed by molecular hybridization strategy and synthesized and evaluated for their anticancer activity in vitro against three selected cancer cell lines (EC-109, MGC-803, and PC-3). The preliminary structure-activity relationship (SAR) for this phenothiazine-dithiocarbamate hybrids is explored. Among all analogues, 2-oxo-2-(10H-phenothiazin-10-yl)ethyl 4-ethylpiperazine-1-carbodithioate (8a) showed the most potent inhibitory activity with an [Formula: see text] value of [Formula: see text] against PC-3 cells...
August 7, 2017: Molecular Diversity
Rafel Israels, Astrid Maaß, Jan Hamaekers
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chemistry and avoids invalid chemistry. Its versatility is illustrated by the correct generation of molecules containing third-row elements and a surprisingly adept handling of complex boron chemistry. Without any empirical parameters, our model is designed to be valid also in unexplored regions of chemical space...
August 3, 2017: Molecular Diversity
Chuipu Cai, Qihui Wu, Yunxia Luo, Huili Ma, Jiangang Shen, Yongbin Zhang, Lei Yang, Yunbo Chen, Zehuai Wen, Qi Wang
ROCK II is an important pharmacological target linked to central nervous system disorders such as Alzheimer's disease. The purpose of this research is to generate ROCK II inhibitor prediction models by machine learning approaches. Firstly, four sets of descriptors were calculated with MOE 2010 and PaDEL-Descriptor, and optimized by F-score and linear forward selection methods. In addition, four classification algorithms were used to initially build 16 classifiers with k-nearest neighbors [Formula: see text], naïve Bayes, Random forest, and support vector machine...
August 2, 2017: Molecular Diversity
Şevket Hakan Üngören, Şerife Boz
A multicomponent domino synthesis has been developed for the preparation of 2-aminopyrimidines from [Formula: see text]-dicarbonyl compounds, N,N-dimethylformamide dimethyl acetal, and cyanamide. The protocol was used for the regioselective preparation of 4-amide/ester/ketone substituted 2-aminopyrimidines. Twelve 2-aminopyrimidines were isolated in good yields (56-93%).
August 1, 2017: Molecular Diversity
Sha Zhou, Xiangde Meng, Ruyi Jin, Yi Ma, Yongtao Xie, Yu Zhao, Hongjian Song, Lixia Xiong, Zhengming Li
To investigate the "methyl" impact on bioactivity of sulfiliminyl dicarboxamides, a total of 16 novel N-cyano and N-trifluoroacetyl sulfiliminyl dicarboxamides containing m-heptafluoroisopropylated aromatic amino moiety were studied. Two series of sulfiliminyl substituents were designed, synthesized and evaluated against oriental armyworm (Pseudaletia separata Walker) for their insecticidal activities. Their chemical structures were established by corresponding [Formula: see text] NMR, HRMS and optical polarimetry...
August 1, 2017: Molecular Diversity
Tamás Földesi, András Dancsó, Péter Slégel, Balázs Volk, Mátyás Milen
Previously synthesized 9-aryl-5H-imidazo[2,1-d][1,2,5]triazepin-6(7H)-ones have been used as starting materials for the synthesis of three new tricyclic ring systems, where an imidazotriazepine is condensed with an imidazole, triazole or tetrazole ring. These novel compounds could be potential drug candidates for central nervous system diseases because of their closely related structure to known tricyclic derivatives with anticonvulsant activity.
July 19, 2017: Molecular Diversity
Stanley N S Vasconcelos, Evelin Fornari, Ignez Caracelli, Hélio A Stefani
The Ugi multicomponent reaction has been used as an important synthetic route to obtain compounds with potential biological activity. We present the rapid and efficient synthesis of [Formula: see text]-amino-1,3-dicarbonyl compounds in moderate to good yields via Ugi flow chemistry reactions performed with a continuous flow reactor. Such [Formula: see text]-amino-1,3-dicarbonyl compounds can act as precursors for the production of [Formula: see text]-amino acids via hydrolysis of the ethyl ester group as well as building blocks for the synthesis of novel compounds with the 1,2,3-triazole ring...
July 12, 2017: Molecular Diversity
V Petrović Peroković, Ž Car, T Opačak-Bernardi, I Martin-Kleiner, M Kralj, S Tomić
The preparation of several N-aryl-substituted (phenyl, p-methylphenyl, p-methoxyphenyl, p-nitrophenyl, p-aminophenyl, p-hydroxyphenyl) 3-hydroxy-2-methylpyridin-4-ones as well as their adamantyl derivatives is described, and their in vitro antitumor properties were investigated. The compounds were synthesized in good yields using efficient synthetic routes and methods. Prepared derivatives were evaluated in an antiproliferative in vitro study on 4 cancer cell lines, namely HCT 116 (colon carcinoma), H 460 (lung carcinoma), MCF-7 (breast carcinoma) and K562 (chronic myelogenous leukemia)...
July 10, 2017: Molecular Diversity
Amer Anwar Amer, Amr Hassan Moustafa
A novel series of 4-aryl-2-cyanoimino-3,4-dihydro-1H-pyrimidines (aryl-CIDHPMs) was synthesized using a new method via the one-pot three-component reaction of cyanoguanidine with malononitrile and aromatic aldehydes using sodium methoxide as catalyst. These new aryl-CIDHPMs were also prepared by a classical route via reaction of cyanoguanidine with the corresponding arylidenemalononitriles under our conditions. In the same manner, the reaction of cyanoguanidine with cyclohexylidenemalononitrile and/or isatinylidenemalononitrile afforded new spiro-pyrimidines 9 and 10, respectively...
July 10, 2017: Molecular Diversity
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