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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
Xian-Hai Lv, Hao Liu, Zi-Li Ren, Wei Wang, Feng Tang, Hai-Qun Cao
A series of novel Mannich base derivatives of flavone containing benzylamine moiety was synthesized using the Mannich reaction. The results of antifungal activity are not ideal, but its antifungal effect has a certain increase compared to flavonoids. After that, four bacteria were used to test antibacterial experiments of these compounds; compound 5g (MIC = 0.5, 0.125 mg/L) showed significant inhibitory activity against Staphylococcus aureus and Salmonella gallinarum compared with novobiocin (MIC = 2, 0...
August 30, 2018: Molecular Diversity
Iqra Munir, Ameer Fawad Zahoor, Nasir Rasool, Syed Ali Raza Naqvi, Khalid Mahmood Zia, Raheel Ahmad
Chan-Lam coupling is one of the most popular and easy methods to perform arylation of amines (N-arylations). This cross-coupling is generally performed by reacting aryl boronate derivatives with a variety of substrates involving nitrogen containing functional groups such as amines, amides, ureas, hydrazine, carbamates. This article summarizes the synthetic applications of this reaction and the efforts of scientists to develop novel and efficient methodologies for this reaction.
August 30, 2018: Molecular Diversity
Behnam Rasti, Sargol Mazraedoost, Hanieh Panahi, Mojtaba Falahati, Farnoosh Attar
Nowadays, antibiotic resistance has turned into one of the most important worldwide health problems. Biological end point of critical enzymes induced by potent inhibitors is recently being considered as a highly effective and popular strategy to defeat antibiotic-resistant pathogens. For instance, the simple but critical β-carbonic anhydrase has recently been in the center of attention for anti-pathogen drug discoveries. However, no β-carbonic anhydrase selective inhibitor has yet been developed. Available β-carbonic anhydrase inhibitors are also highly potent with regard to human carbonic anhydrases, leading to severe inevitable side effects in case of usage...
August 17, 2018: Molecular Diversity
Jie Liang, Mengnisa Seydimemet, Zulpiya Ghalip, Keyume Ablajan
An efficient and simple procedure for the synthesis of 6-amino-5-cyano-4-phenyl-pyrano[2,3-c]pyrazole-4-carboxylic acid esters was developed via a one-pot reaction of β-ketoester, hydrazine, benzoylacetate, and malononitrile in 50% EtOH catalyzed by InCl3 under ultrasound irradiation. This method is more economic, convenient, nontoxic, and environmentally friendly than established methods of pyranopyrazole synthesis. Target compounds were obtained in excellent yields of up to 95%.
August 17, 2018: Molecular Diversity
Pooja Kumari, Ruchi Bharti, Tasneem Parvin
An efficient, mild and environmentally benign protocol has been developed for the synthesis of aminouracil-tethered tri-substituted methane derivatives. The three-component reaction of 2-hydroxy-1,4-naphthaquinone, 6-amino-1,3-dimethyluracil and aldehydes in the presence of molecular iodine as catalyst under reflux conditions resulted in aminouracil-tethered tri-substituted methane derivatives 4 in aqueous medium. Similarly, the four-component reaction of 2-hydroxy-1,4-naphthaquinone, o-phenylenediamine, aldehydes and aminouracil derivatives resulted in aminouracil-tethered tri-substituted methane derivatives 6 under the same reaction conditions...
August 14, 2018: Molecular Diversity
Ashraf A Aly, Alaa A Hassan, Nasr K Mohamed, Mohamed Ramadan, Alan B Brown, Amal S Abd El-Aal, Stefan Bräse, Martin Nieger
A general method for the synthesis of 1,3,5-trisubstituted 1,2,4-triazoles has been developed from reaction of amidrazones with ethyl azodicarboxylate and triethylamine (Mitsunobu reagent) in EtOH. This highly regioselective one-pot process provides rapid access to highly diverse triazoles. The reaction was explained, based on Mitsunobu reagent oxidizing ethanol to acetaldehyde, which would then react with amidrazones to give the substituted 3-methyltriazoles. A [2 + 3] cycloaddition reaction between two oxidized forms of amidrazones produced the second type of triazoles...
August 13, 2018: Molecular Diversity
Mauricio Acelas, Vladimir V Kouznetsov, Arnold R Romero Bohórquez
A novel and highly efficient synthetic approach for the expedite construction of new octahydroacridine-isoxazole- and octahydroacridine-1,2,3-triazole-based molecular hybrids is first reported. Rapid access to the octahydroacridine core was achieved in a highly diastereoselective fashion via cationic Povarov reaction of N-propargyl anilines and citronella essential oil (Cymbopogon nardus). The subsequent 1,3-dipolar and Cu (I) catalyzed alkyne-azide cycloaddition reaction of the terminal alkyne fragment with the corresponding oxime or azide affords the desired 3,5-isoxazoles and 1,2,3-triazoles, respectively, as interesting molecular hybrid models for pharmacological studies...
August 11, 2018: Molecular Diversity
Eman A Fayed, Sally I Eissa, Ashraf H Bayoumi, Nirvana A Gohar, Ahmed B M Mehany, Yousry A Ammar
3,5-Diamino-4-(3-trifluoromethylphenyldiazenyl)-1H-pyrazole was used as a starting scaffold for the synthesis of new pyrazole-based heterocycles to study their effects on the proliferation of three human cancer cell lines; human liver carcinoma cell line (HepG-2), colon cancer cell line (HCT-116) and human breast cancer cell line (MCF-7) using MTT assay. The synthesized compounds were characterized on the basis of IR, 1 H NMR, 13 C NMR, mass spectral data and elemental analysis results. Cytotoxicity assay results revealed that some of the compounds showed potent growth inhibition against all the cell lines tested, with IC50 values in the range of 0...
August 11, 2018: Molecular Diversity
Somayeh Behrouz, Mohammad Navid Soltani Rad, Bahareh Taghavi Shahraki, Mohammad Fathalipour, Marzieh Behrouz, Hossein Mirkhani
The design, synthesis, antinociceptive and β-adrenoceptor blocking activities of several eugenyloxy propanol azole derivatives have been described. In this synthesis, the reaction of eugenol with epichlorohydrin provided adducts 3 and 4 which were N-alkylated by diverse azoles to obtain the eugenyloxy propanol azole analogues in good yields. Adducts 3 and 4 were also reacted with azide ion to obtain the corresponding azide 6. The 'Click' Huisgen cycloaddition reaction of 6 with diverse alkynes afforded the title compounds in good yields...
August 9, 2018: Molecular Diversity
Lu Zhu, Junnan Zhao, Yanmin Zhang, Weineng Zhou, Linfeng Yin, Yuchen Wang, Yuanrong Fan, Yadong Chen, Haichun Liu
The absorption, distribution, metabolism and excretion properties are important for drugs, and prediction of these properties in advance will save the cost of drug discovery substantially. The ability to penetrate the blood-brain barrier is critical for drugs targeting central nervous system, which is represented by the ratio of its concentration in brain and in blood. Herein, a quantitative structure-property relationship study was carried out to predict blood-brain partitioning coefficient (logBB) of a data set consisting of 287 compounds...
August 6, 2018: Molecular Diversity
Gui-Ting Song, Yong Li, Jia Xu, Zhi-Gang Xu, Yong Ding, Jie Lei, Nicholas McConnell, Jin Zhu, Zhong-Zhu Chen
A facile and efficient route to synthesize quinoxalinone and benzimidazopyrazinone was developed via two paths of a post-Ugi cascade reaction. By simply alternating the order of nucleophilic substitution reactions, both heterocycles could be accessed selectively from the same Ugi adduct. Microwave-assisted synthesis protocol provided these compounds with one purification procedure for three steps. These two scaffolds with more possible spaces for further modifications provide great benefit toward combinatorial and medicinal chemistry campaigns...
August 2, 2018: Molecular Diversity
Man Xiao, Yan-Hong Jiang, Chao-Guo Yan
The acid-promoted three-component reaction of o-aminophenol or 2-aminoethanol with dialkyl acetylenedicarboxylate and 3-phenacylideneoxindolines in refluxing acetonitrile afforded functionalized oxindolinyl-substituted benzo[b]pyrrolo[1,2-d][1,4]oxazine or pyrrolo-[2,1-c][1,4]oxazine derivatives in good yields. However, using o-phenylenediamine only resulted in oxindolinyl-substituted 3,4-dihydroquinoxaline derivatives.
July 30, 2018: Molecular Diversity
Genyan Liu, Youlan Wan, Wenjie Wang, Sai Fang, Shuangxi Gu, Xiulian Ju
Diarylpyrimidines (DAPYs), a type of effective HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs), have been considered as one of the most successful agents for treating AIDS. A number of structurally diverse DAPYs have been designed and synthesized in the past decade, and most of them exhibited potent anti-HIV-1 activities; however, the structure-activity relationships of recently reported DAPYs and their pharmacophore features that interacted with HIV-1 reverse transcriptase (RT) remain to be studied...
July 26, 2018: Molecular Diversity
Reza Aryan, Hamid Beyzaei, Masoomeh Nojavan, Fatemeh Pirani, Hojat Samareh Delarami, Mahmood Sanchooli
A facile and efficient catalyst- and oxidant-free multicomponent synthesis of a small library of highly substituted pyrido[2,3-d]pyrimidine derivatives is reported. The products were obtained within relatively short reaction times in good to excellent yields in the presence of deep eutectic solvents as media and promoters. Simple purification and reusability of the deep eutectic solvent were the other beneficial factors of the reported protocol. All of the synthesized derivatives were thoroughly screened for possible in vitro antibacterial and antifungal effects against twenty-two bacterial and three fungal pathogens...
July 19, 2018: Molecular Diversity
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