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Molecular Diversity

Jie Lei, Jiang-Ping Meng, Dian-Yong Tang, Brendan Frett, Zhong-Zhu Chen, Zhi-Gang Xu
Isocyanide-based multicomponent reactions are among the most powerful synthetic tools available. Particularly, the isocyanide-based Ugi reaction can allow rapid preparation of [Formula: see text]-aminoacyl amide derivatives and polyazaheterocycles with extensive pharmaceutical applications. Moreover, bridged polyazaheterocycles, including one or more quaternary carbon centers, can be constructed via the Ugi cascade reaction in a few steps. This review will emphasize synthesis and bioactivities of bridged compounds with quaternary centers constructed through Ugi cascade reactions...
January 16, 2018: Molecular Diversity
Masoumeh Bavadi, Khodabakhsh Niknam
A mild, efficient synthetic approach for the synthesis of highly functionalized dihydro-2-oxopyrroles is developed by using graphene oxide, a readily available and inexpensive material, as an eco-benign solid acid catalyst in ethanol at room temperature. The present methodology displays several advantages such as practical simplicity, high atom economy, easy workup procedure, and high yields of the products.
January 9, 2018: Molecular Diversity
Vahid Khakyzadeh, Mohammad Ali Zolfigol, Fatemeh Derakhshan-Panah, Majid Jafarian, Mir Vahid Miri, Maryam Gilandoust
The aim of this work is to introduce, model, and optimize a new non-acid-catalyzed system for a direct N[Formula: see text]N-C bond formation. By reacting naphthols or phenol with anilines in the presence of the sodium nitrite as nitrosonium ([Formula: see text] source and triethylammonium acetate (TEAA), a N[Formula: see text]N-C group can be formed in non-acid media. Modeling and optimization of the reaction conditions were investigated by response surface method. Sodium nitrite, TEAA, and water were chosen as variables, and reaction yield was also monitored...
January 4, 2018: Molecular Diversity
Longjia Yan, Hui Wang, Yunpeng Chen, Zhiwei Li, Yazhong Pei
We herein report the synthesis, biological activity and preliminary structure-activity relationships of a series of diaryl[1,3]diazepines. These compounds were able to inhibit the proliferation of many cancer cell lines, such as HeLa, MCF-7, SGC7901 and A549. When HeLa cells were treated with lead compounds 7j and 7k at 3 [Formula: see text] concentration, cell arrest was observed in the G2/M phase.
January 3, 2018: Molecular Diversity
Ahmad Shaabani, Seyyed Emad Hooshmand
Malononitrile dimer as a precursor reactant has been extensively applied in the diversity-oriented synthesis of various heterocyclic motifs, bis-heterocyclic compounds, fused heterocycle derivatives, bicyclic bridged heterocyclic scaffolds, and highly substituted carbocyclic compounds. These remarkable products were synthesized via various types of reactions, such as cycloaddition, cyclocondensation, cascade/domino/tandem reactions along with multi-component reactions. In addition, the flexibility and high reactivity of malononitrile dimer as a multi-functional reagent and its potential to the preparation of novel beneficial scaffolds as well as biologically active molecules signify it as a suitable building block in total synthesis, medicinal chemistry, and dyes...
January 3, 2018: Molecular Diversity
Devesh S Agarwal, Rajnish Prakash Singh, K Lohitesh, Prabhat N Jha, Rajdeep Chowdhury, Rajeev Sakhuja
A series of amino-substituted [Formula: see text]-cyanostilbene derivatives and their bile acid (cholic and deoxycholic acid) amides were designed and synthesized. A comparative study on the anticancer and antibacterial activity evaluation on the synthesized analogs was carried against the human osteosarcoma (HOS) cancer cell line, and two gram -ve (E. coli and S. typhi) and two gram [Formula: see text]ve (B. subtilis and S. aureus) bacterial strains. All the cholic acid [Formula: see text]-cyanostilbene amides showed an [Formula: see text] in the range 2-13 [Formula: see text] against human osteosarcoma cells (HOS) with the most active analog (6g) possessing an [Formula: see text] of [Formula: see text]...
December 13, 2017: Molecular Diversity
Mehdi Ghandi, Saleh Salahi, Abuzar Taheri, Alireza Abbasi
A facile one-pot method has been developed for the synthesis of novel pyrrolo[2,1-a]pyrazine scaffolds. A variety of 1-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine derivatives were obtained in moderate to high yields in methanol using a one-pot four-component condensation of 1-(2-bromoethyl)-1H-pyrrole-2-carbaldehyde, amine, isocyanide and sodium azide at room temperature. These reactions presumably proceed via a domino imine formation, intramolecular annulation and Ugi-azide reaction. Unambiguous assignment of the molecular structures was carried out by single-crystal X-ray diffraction...
December 11, 2017: Molecular Diversity
Andrey A Toropov, Alla P Toropova, Luigi Cappellini, Emilio Benfenati, Enrico Davoli
Quantitative structure-property relationships for odor thresholds based on representation of the molecular structure by the simplified molecular input-line entry system were established using the CORAL software. The total set of compounds with numerical data on the so-called arithmetic odor thresholds ([Formula: see text]) was distributed into the training and validation sets, three times. The average statistical quality of these models is (1) for training set [Formula: see text]; and (2) for validation set [Formula: see text]...
December 5, 2017: Molecular Diversity
J Jesús Naveja, C Iluhí Oviedo-Osornio, Nicole N Trujillo-Minero, José L Medina-Franco
This perspective discusses the current progress of a chemoinformatics group in a major university in Latin America. Three major aspects are discussed in a critical manner: research, education, and collaboration with industry and other public research networks. It is also presented an overview of the progress in applied research and development of research concepts. Efforts to teach chemoinformatics at the undergraduate and graduate levels are discussed. It is addressed how the partnership with industry and other not-for-profit research institutions not only brings additional sources of funding but, more importantly, increases the impact of the multidisciplinary work and offers the students to be exposed to other research environments...
December 4, 2017: Molecular Diversity
Shivaji S Pandit, Mahesh R Kulkarni, Usha Ghosh, Yashwant B Pandit, Nitin P Lad
Tumor necrosis factor-alpha (TNF-[Formula: see text] is an important pro-inflammatory cytokine responsible for a diverse range of inflammatory diseases including rheumatoid arthritis. In the present manuscript, our medicinal chemistry efforts on the design, synthesis and TNF-[Formula: see text] evaluation of a series of 3, 6-disubstituted imidazo[1,2-b]pyridazine is described. The best compounds were 3-pyridyl and (4-(methylsulfonyl)phenyl) analogs 8q and 8w, showing inhibition of TNF-[Formula: see text] production with IC[Formula: see text]values of 0...
December 2, 2017: Molecular Diversity
Shabnam Mahernia, Malihe Hassanzadeh, Niusha Sharifi, Bita Mehravi, Fariba Paytam, Mehdi Adib, Massoud Amanlou
Cancer cells are described with features of uncontrolled growth, invasion and metastasis. The epidermal growth factor receptor subfamily of tyrosine kinases (EGFR-TK) plays a crucial regulatory role in the control of cellular proliferation and progression of various cancers. Therefore, its inhibition might lead to the discovery of a new generation of anticancer drugs. In the present study, structure-based pharmacophore modeling, molecular docking and molecular dynamics simulations were applied to identify potential hits, which exhibited good inhibition on the proliferation of MCF-7 breast cancer cell line and favorable binding interactions on EGFR-TK...
December 2, 2017: Molecular Diversity
B S Muddukrishna, Vasudev Pai, Richard Lobo, Aravinda Pai
In the present study, five important binary fingerprinting techniques were used to model novel flavones for the selective inhibition of Tankyrase I. From the fingerprints used: the fingerprint atom pairs resulted in a statistically significant 2D QSAR model using a kernel-based partial least square regression method. This model indicates that the presence of electron-donating groups positively contributes to activity, whereas the presence of electron withdrawing groups negatively contributes to activity. This model could be used to develop more potent as well as selective analogues for the inhibition of Tankyrase I...
November 22, 2017: Molecular Diversity
Ramadan A Mekheimer, Mariam A Al-Sheikh, Hanadi Y Medrasi, Ghayah A Bahatheg
An easy, efficient and one-step synthesis of the versatile, hitherto unreported of polyfunctionally substituted benzo[c][2,7]naphthyridines 4a-c is described. The reaction of 4a-c with sodium azide gives the corresponding tetracyclic ring system 6a-c in near quantitative yield, and with phenyl isothiocyanate it gives the corresponding novel 3-alkyl-2-oxo-6-phenyl-5-thioxo-3,4,5,6-tetrahydro-2H-benzo[c]pyrimido[4,5,6-ij][2,7]naphthyridine-1-carbonitriles 8a-c. Refluxing compound 4a, with alkyl amines 9a-d for 2-3 h furnished 3-alkyl-5-alkylamino-4-amino-2-oxo-2,3-dihydrobenzo[c][2,7]naphthyridine-1-carbonitriles 10a-d, as stable crystalline solids...
November 21, 2017: Molecular Diversity
Sk Abdul Amin, Nilanjan Adhikari, Sonam Bhargava, Shovanlal Gayen, Tarun Jha
Integrins [Formula: see text] and [Formula: see text] are important targets to treat different inflammatory diseases, such as multiple sclerosis, inflammatory bowel diseases, rheumatoid arthritis, atherosclerosis, and asthma. Despite being valuable targets, only a few work has been reported to date regarding molecular modeling studies on these integrins. Not only that, none of these reports addressed the selectivity issue between integrins [Formula: see text] and [Formula: see text]. Therefore, a major challenge regarding the design and discovery of selective integrin antagonists remains...
November 17, 2017: Molecular Diversity
Anuj Kumar, Somesh Banerjee, Partha Roy, S M Sondhi, Anuj Sharma
Benzimidazoles and perimidines are subsidiary structures for research and development of new biologically active molecules and have established prominence because of their promising biological activities. Two series of diversified heterocyclic molecules, tetracyclic benzimidazole derivatives, tetracyclic and pentacyclic perimidine derivatives have been synthesized in good yields by condensation of acid anhydrides and diacids with various diamines using microwave irradiation. All synthesized derivatives were fully characterized and evaluated for in vitro antiproliferative activity against five human cancer cell lines...
November 15, 2017: Molecular Diversity
Maninder Kaur, Pankaj Kumar Singh, Manjinder Singh, Renu Bahadur, Om Silakari
Despite increase in the understanding of the pathogenesis of rheumatoid arthritis (RA), it remains a tough challenge. The advent of kinases involved in key intracellular pathways in pathogenesis of RA may provide a new phase of drug discovery for RA. The present study is aimed to identify dual JAK3/[Formula: see text] inhibitors by developing an optimum pharmacophore model integrating the information revealed by ligand-based pharmacophore models and structure-based pharmacophore models (SBPMs). For JAK3 inhibitors, the addition of an aromatic ring feature and for [Formula: see text] the addition of a hydrophobic feature proposed by SBPMs lead to five-point pharmacophore (i...
November 14, 2017: Molecular Diversity
Sajjad Ahmad, Ameer Fawad Zahoor, Syed Ali Raza Naqvi, Muhammad Akash
Thiolysis of epoxides offers an efficient and simple synthetic approach to access [Formula: see text]-hydroxy sulfides which are valuable scaffold in the synthesis of various important molecules in medicinal chemistry. This review article presents a recent compilation of the synthetic approaches developed after 2000 for the thiolysis of epoxides.
November 14, 2017: Molecular Diversity
Kommula Dileep, Sowjanya Polepalli, Nishant Jain, Sudheer Kumar Buddana, R S Prakasham, M S R Murty
A series of 1-substituted-1H-tetrazole-5-thiol building blocks were synthesized and introduced to the N-4 piperazinyl group at C-7 position of the quinolone core, and these novel compounds (5a-g and 8a-g) were screened for their antibacterial and antiproliferative activities. Bioactive assay studies manifested that most of new compounds exhibited significant antibacterial activity against the tested strains, including multi-drug-resistant MRSA in comparison with reference drugs ciprofloxacin, streptomycin B and pipemidic acid...
November 14, 2017: Molecular Diversity
Lan Yang, Shijia Ge, Jian Huang, Xiaoping Bao
A series of novel (E)-2-(4-(1H-1,2,4-triazol-1-yl)styryl)-4-(alkyl/arylmethyleneoxy)quinazoline derivatives (4a-4s) were synthesized in good to excellent yields, and their structures were fully characterized by [Formula: see text] NMR, [Formula: see text] NMR, HRMS and IR spectra. The structure of compound 4b was further confirmed via single-crystal X-ray diffraction analysis. The bioassay results indicated that compounds 4s, 4q and 4n inhibit phytopathogenic bacterium Xanthomonas axonopodis pv. citri (Xac) more potently than commercial bactericide bismerthiazol...
November 8, 2017: Molecular Diversity
Dongamanti Ashok, Srinivas Gundu, Vikas Kumar Aamate, Mohan Gandhi Devulapally
A series of 2-indolinone-based bis-1,2,3-triazole derivatives have been synthesized in excellent yields via microwave-assisted, copper-catalyzed azide-alkyne 1,3-dipolar cycloaddition (CuAAC) reaction of O-, N-propargylated indolinone derivatives with in situ generated organic azides. The antioxidant activity of the synthesized compounds was evaluated by DPPH, NO and [Formula: see text] radical scavenging methods. Among the compounds screened for antioxidant activity, compounds 5e, 5f and 5o showed excellent radical scavenging activity more than the standard drugs ascorbic acid and BHT...
November 7, 2017: Molecular Diversity
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