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Molecular Diversity

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https://read.qxmd.com/read/30778816/one-pot-organocatalytic-multicomponent-approach-for-the-preparation-of-novel-enantioenriched-non-natural-selenium-based-peptoids-and-peptide-peptoid-conjugates
#1
Alexander F de la Torre, Akbar Ali, Fábio Z Galetto, Antonio L Braga, José A C Delgado, Márcio W Paixão
A combined organocatalytic and multicomponent synthetic approach was designed for the preparation of selenium-based peptoids and peptide-peptoid conjugates. This single-step synthetic protocol comprises the organocatalytic asymmetric insertion of phenylselenium in the aldehyde moiety followed by the Ugi four-component reaction which results in obtaining the desired compounds in good-to-moderate yields and with good-to-excellent levels of stereoselectivity.
February 18, 2019: Molecular Diversity
https://read.qxmd.com/read/30756271/computational-study-of-the-hydrogen-peroxide-scavenging-mechanism-of-allyl-methyl-disulfide-an-antioxidant-compound-from-garlic
#2
Esteban G Vega-Hissi, Matias F Andrada, Mario G Díaz, Juan C Garro Martinez
Although many sulfur containing garlic compounds present antioxidant activity, little is known about molecular mechanisms through which these compounds react with reactive oxygen species. In this work, the reactivity and the hydrogen peroxide scavenger reaction mechanisms (including thermodynamics and kinetics aspects) of allyl methyl disulfide in aqueous phase are studied employing density functional theory computational methods. Three reactive sites susceptible for electrophilic attack are found over sulfur atoms and the double bond allyl moiety...
February 12, 2019: Molecular Diversity
https://read.qxmd.com/read/30740642/in-silico-prediction-of-prolactin-molecules-as-a-tool-for-equine-genomics-reproduction
#3
A Neis, F S Kremer, L S Pinto, P M M Leon
The prolactin hormone is involved in several biological functions, although its main role resides on reproduction. As it interferes on fertility changes, studies focused on human health have established a linkage of this hormone to fertility losses. Regarding animal research, there is still a lack of information about the structure of prolactin. In case of horse breeding, prolactin has a particular influence; once there is an individualization of these animals and equines are known for presenting several reproductive disorders...
February 10, 2019: Molecular Diversity
https://read.qxmd.com/read/30730017/structural-characterization-of-plasmodial-aminopeptidase-a-combined-molecular-docking-and-qsar-based-in-silico-approaches
#4
Fangfang Wang, Xiaojun Hu, Bo Zhou
Aminopeptidase M1 (PfAM1) is one of the key enzymes involved in the development of new antimalarials. To accelerate the discovery of inhibitors with selective activity against PfAM1 and microsomal neutral aminopeptidase (pAPN), in the present work, the optimum comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models were built based on PfAM1 and pAPN inhibitors. The results of the developed 3D-QSAR models were as follows: PfAM1/CoMFA: [Formula: see text] = 0...
February 7, 2019: Molecular Diversity
https://read.qxmd.com/read/30712117/thermal-electron-transfer-induced-oxidation-of-2-pyrazolines
#5
Hamid Reza Memarian, Reza Minakar
Various 3,5-diaryl-1-phenyl-2-pyrazolines were synthesized, and their thermal oxidation to their corresponding 2-pyrazoles was investigated using tetrabutylammonium peroxydisulfate in acetonitrile solution. Compared to the reported oxidative methods, this oxidizing agent provides a clean and non-expensive oxidative reaction in a short reaction time. Based on the proposed reaction mechanism, the extent of co-planarity of the C3 -aryl ring toward C3 =N2 double bond of the heterocyclic ring affects the electron-donating ability of the heterocyclic ring and decreases the time of oxidative reaction...
February 2, 2019: Molecular Diversity
https://read.qxmd.com/read/30710224/structure-aided-drug-development-of-potential-neuraminidase-inhibitors-against-pandemic-h1n1-exploring-alternate-binding-mechanism
#6
Khushboo D Malbari, Anand S Chintakrindi, Lata R Ganji, Devanshi J Gohil, Sweta T Kothari, Mamata V Joshi, Meena A Kanyalkar
The rate of mutability of pathogenic H1N1 influenza virus is a threat. The emergence of drug resistance to the current competitive inhibitors of neuraminidase, such as oseltamivir and zanamivir, attributes to a need for an alternative approach. The design and synthesis of new analogues with alternate approach are particularly important to identify the potential neuraminidase inhibitors which may not only have better anti-influenza activity but also can withstand challenge of resistance. Five series of scaffolds, namely aurones (1a-1e), pyrimidine analogues (2a-2b), cinnamic acid analogues (3a-3k), chalcones (4a-4h) and cinnamic acid linkages (5a-5c), were designed based on virtual screening against pandemic H1N1 virus...
February 1, 2019: Molecular Diversity
https://read.qxmd.com/read/30697671/the-molecular-diversity-scope-of-4-hydroxycoumarin-in-the-synthesis-of-heterocyclic-compounds-via-multicomponent-reactions
#7
REVIEW
Ghodsi Mohammadi Ziarani, Razieh Moradi, Tahereh Ahmadi, Parisa Gholamzadeh
4-Hydroxycoumarins are some of the most versatile heterocyclic scaffolds and are frequently applied in the synthesis of various organic compounds. 4-Hydroxycoumarin-based compounds are important among heterocyclic structures due to their biological and pharmaceutical activities. In this study, we provide an overview on the recent applications of 4-hydroxycoumarin in multicomponent reactions for the synthesis of various heterocyclic compounds during the time period of 2015-2018.
January 29, 2019: Molecular Diversity
https://read.qxmd.com/read/30694410/design-synthesis-and-antifungal-activities-of-novel-pyrrole-and-pyrazole-substituted-coumarin-derivatives
#8
Shu-Guang Zhang, Chao-Gen Liang, Yue-Qing Sun, Peng Teng, Jia-Qun Wang, Wei-Hua Zhang
We synthesized a series of novel pyrrole- and pyrazole-substituted coumarin derivatives and evaluated their antifungal activity against six phytopathogenic fungi in vitro. The primary assay results demonstrated that some designed compounds displayed potent activities. Among them, compounds 5g, 6a, 6b, 6c, 6d and 6h exhibited more effective control than Osthole against Cucumber anthrax and Alternaria leaf spot. Furthermore, compound 5g displayed stronger antifungal activity against Rhizoctorzia solani (EC50  = 15...
January 29, 2019: Molecular Diversity
https://read.qxmd.com/read/30666491/synthesis-and-evaluation-of-chromone-derivatives-as-inhibitors-of-monoamine-oxidase
#9
Annah N Mpitimpiti, Jacobus P Petzer, Anél Petzer, Johannes H L Jordaan, Anna C U Lourens
Based on reports that chromone compounds are good potency inhibitors of monoamine oxidase (MAO), the present study evaluates the effect of substitution with flexible side chains on the 3 position on MAO inhibition potency. Fifteen chromone derivatives were synthesised by reacting aromatic and aliphatic amines and alcohols with chromone 3-carboxylic acid in the presence of carbonyldiimidazole (CDI). This yielded chromane-2,4-dione and ester chromone derivatives. Generally, the esters exhibited weak MAO inhibition, while the chromane-2,4-dione derivatives showed promise as selective MAO-B inhibitors with IC50 values in the micromolar range...
January 21, 2019: Molecular Diversity
https://read.qxmd.com/read/30666490/aroyl-and-acyl-cyanides-as-orthogonal-protecting-groups-or-as-building-blocks-for-the-synthesis-of-heterocycles
#10
REVIEW
Kamal Usef Sadek, Ramadan Ahmed Mekheimer, Mohamed Abd-Elmonem, Mohamed Hilmy Elnagdi
α-Cyanoketones represent a synthetically attractive scaffold possessing bifunctional reactivity which enabled synthesis of a diversity of products. This involves reaction of nucleophiles with electrophilic carbonyl carbon performing an efficient and regioselective way to acylation reaction, cycloaddition of activated cyano function with dipolarophiles, metal-catalyzed cross-dehydrogenative coupling carbocyanation across C-C multiple bonds as well as hydrocyanation. This review provides the recent developments in the chemistry of α-cyanoketones which will be beneficial for researchers and scientists in such field...
January 21, 2019: Molecular Diversity
https://read.qxmd.com/read/30656505/fe-3-o-4-mnps-as-a-green-catalyst-for-syntheses-of-functionalized-1-3-oxazole-and-1h-pyrrolo-1-3-oxazole-derivatives-and-evaluation-of-their-antioxidant-activity
#11
Shahrzad Abdolmohammadi, Zinatossadat Hossaini
In the present study, iron oxide magnetic nanoparticles (Fe3 O4 MNPs) were synthesized in a green biosynthetic manner using aqueous extract of clover leaves. Fe3 O4 MNPs were applied as a magnetically separable nanocatalyst for the green syntheses of functionalized [1,3]-oxazoles 1(a-e) and 1H-pyrrolo-[1,3]-oxazoles 4(a-i) as promising antioxidant compounds in excellent yields at 50 °C and room temperature, respectively. The antioxidant activities of the most stable compounds (1a, 1b, 4a, and 4b) were evaluated by both 2,2-diphenyl-1-picrylhydrazyl radical scavenging and ferric reduction activity potential assays...
January 17, 2019: Molecular Diversity
https://read.qxmd.com/read/30635761/a-novel-pseudo-six-component-synthesis-of-functionalized-pyrazoles-in-ethanol-by-cascade-reaction
#12
Atieh Rezvanian, Maedeh Babashah, Maryam Anafcheh
Novel-substituted pyrazoles were synthesized using an aminal-based approach. The key steps in the synthetic strategy involve the formation of 1,1-dihydrazino-2-nitroethylene from hydrazine hydrate with nitro ketene dithioacetal and its reaction with Knoevenagel adduct derived from the corresponding aldehyde and malononitrile in ethanol media. The formation of 5-membered pyrazole ring is confirmed based on the electrostatic surface potential computed by density functional theory. This strategy can provide a concise and eco-friendly route for easy access to the highly substituted pyrazoles derivatives in excellent yields using four simple and readily available building blocks under mild conditions and particularly attractive due to features such as atom economy, high yield and mild condition...
January 11, 2019: Molecular Diversity
https://read.qxmd.com/read/30627855/a-highly-efficient-precatalytic-system-xphos-pdg2-for-the-suzuki-miyaura-cross-coupling-of-7-chloro-1h-pyrrolo-2-3-c-pyridine-employing-low-catalyst-loading
#13
Bhaskaran Savitha, Eeda Koti Reddy, D Parthasarathi, Rajeesh Pakkath, Ranjith Pakkath Karuvalam, C S Ananda Kumar, K R Haridas, M Syed Ali Padusha, Ayyiliath M Sajith
An expedient catalytic method for the synthesis of diverse 7-(hetero) aryl-1H-pyrrolo[2,3-c]pyridine analogues via microwave-assisted Suzuki-Miyaura cross-coupling reaction with excellent yield was developed. The method is found to be compatible with various boronic acids and potassium organotrifluoroborates. The formation of highly stable monoligated catalytic species is found to be instrumental in driving the reactions to excellent conversions in Suzuki-Miyaura coupling. Herein, we report our findings on the use of a highly efficient precatalytic system (XPhos-PdG2), containing a bulky monodentate biaryl ligand which allows the rapid reductive elimination to form the true monoligated Pd(0) catalytic species, thereby facilitating the Suzuki coupling reaction of 7-chloro, 6-azaindole system containing unprotected free N-H group with excellent conversions employing low catalyst loadings...
January 9, 2019: Molecular Diversity
https://read.qxmd.com/read/30617940/understanding-the-structural-features-of-jak2-inhibitors-a-combined-3d-qsar-dft-and-molecular-dynamics-study
#14
Sathya Babu, Santhosh Kumar Nagarajan, Thirumurthy Madhavan
JAK2 plays a critical role in JAK/STAT signaling pathway and in patho-mechanism of myeloproliferative disorders and autoimmune diseases. Thus, effective JAK2 inhibitors provide a promising opportunity for the pharmaceutical intervention of many diseases. In this work, 3D-QSAR study was performed on a series of 1-amino-5H-pyrido-indole-4-carboxamide derivatives as JAK2 inhibitors to obtain reliable comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) models with three different alignment methods...
January 7, 2019: Molecular Diversity
https://read.qxmd.com/read/30612260/an-efficient-solvent-free-synthesis-of-2-alkylamino-2-oxo-1-arylethyl-6-12-dioxo-6-12-dihydroindolo-1-2-b-isoquinoline-11-carboxylate-derivatives-via-four-component-reaction
#15
Tahmineh Kenarkoohi, Abbas Rahmati
A one-pot approach for the synthesis of a new series of 2-(alkylamino)-2-oxo-1-arylethyl-6,12-dioxo-6,12-dihydroindolo[1,2-b]isoquinoline-11-carboxylate derivatives via a four-component reaction using isatin, homophthalic anhydride, cyclohexyl isocyanide and an aldehyde is described. This method has several advantages such as being catalyst- and solvent-free reaction and a high-efficiency process with high to excellent yields.
January 5, 2019: Molecular Diversity
https://read.qxmd.com/read/30612259/synthesis-antioxidant-activity-and-sar-study-of-novel-spiro-isatin-based-schiff-bases
#16
Fatih Sonmez, Zuhal Gunesli, Belma Zengin Kurt, Isil Gazioglu, Davut Avci, Mustafa Kucukislamoglu
A new series of 21 Schiff bases of spiro-isatin was synthesized, and their DPPH, CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The results showed that all the synthesized compounds exhibited antioxidant activity for each assay. 5̍-(2,3-Dihydroxybenzylideneamino)spiro[[1,3] dioxolane-2,3̍-indoline]-2̍-on (5c) (IC50  = 4.49 µM, for DPPH; IC50  = 0.39 µM, for ABTS.+ ; and A0.50  = 0.42 µM, for CUPRAC) showed significantly better ABTS, CUPRAC and DPPH radical scavenging ability than quercetin (IC50  = 8...
January 5, 2019: Molecular Diversity
https://read.qxmd.com/read/30612258/synthesis-and-biological-evaluation-of-benzomorpholine-derivatives-as-novel-ezh2-inhibitors-for-anti-non-small-cell-lung-cancer-activity
#17
Qiang Feng, Hualong He, Tiantao Gao, Qiangsheng Zhang, Zhihao Liu, Xin Tao, Yongxia Zhu, Lidan Zhang, Luoting Yu
The histone lysine methyltransferase EZH2 has been reported to play important roles in cancer aggressiveness, metastasis and poor prognosis. In this study, a series of benzomorpholine derivatives were synthesized and biologically evaluated as EZH2 inhibitors. The target compounds were obtained in good yields from 3-amino-5-bromo-2-hydroxybenzoic acid via cyclization, Suzuki coupling and amidation as the key steps. A preliminary optimization study led to the discovery of several potent novel EZH2 inhibitors (6b, 6c, 6x and 6y)...
January 5, 2019: Molecular Diversity
https://read.qxmd.com/read/30607761/convenient-diastereoselective-synthesis-of-annulated-3-substituted-5s-6s-z-2-2-2-4-dinitrophenyl-hydrazono-5-6-diphenyl-1-3-thiazinan-4-ones
#18
Alaa A Hassan, Nasr K Mohamed, Ashraf A Aly, Hendawy N Tawfeek, Henning Hopf, Stefan Bräse, Martin Nieger
Racemic 2-(2,4-dinitrophenyl)hydrazono)-5,6-diphenyl-1,3-thiazinan-4-ones and (Z)-N'-(2,4-dinitrophenyl)-2,3-diphenylacrylohydrazide were formed during the diastereoselective reaction between 4-substituted 1-(2,4-dinitrophenyl)thiosemicarbazides and 2,3-diphenylcycloprop-2-enone under refluxing ethanol. The structures of the synthesized compounds were confirmed by single-crystal X-ray analyses.
January 3, 2019: Molecular Diversity
https://read.qxmd.com/read/30603938/hybrids-of-oxoisoaporphine-tetrahydroisoquinoline-novel-multi-target-inhibitors-of-inflammation-and-amyloid-%C3%AE-aggregation-in-alzheimer-s-disease
#19
Yusi Chen, Chunlin Su, Li Wang, Jingfang Qin, Shenqi Wei, Huang Tang
A series of 8- and 11-substituted hybrids of oxoisoaporphine-tetrahydroisoquinoline have been designed and synthesized. The new derivatives strongly suppressed NO and iNOS production and modulated the production of cytokines by decreasing TNF-α and IL-1β formation in lipopolysaccharide-activated BV-2 microglia and RAW 264.7 macrophages. Meanwhile, incubation of these derivatives with SH-SY5Y cells that were transfected with human APP containing the Swedish mutations significantly decreased the secretion of Aβ42 ...
January 2, 2019: Molecular Diversity
https://read.qxmd.com/read/30603937/ciprofloxacin-functionalized-magnetic-silica-nanoparticles-as-a-reusable-catalyst-for-the-synthesis-of-1h-chromeno-2-3-d-pyrimidine-5-carboxamides-and-imidazo-1-2-a-pyridines
#20
Ebrahim Soleimani, Sara Torkaman, Heshmatollah Sepahvand, Somayeh Ghorbani
In this research, synthesis and characterization of new surface-functionalized magnetic silica nanoparticles are reported. The magnetic silica nanoparticle was synthesized by a silica coating of the magnetite nanoparticles through a sol-gel process, and then, their surface was modified by (3-chloropropyl)triethoxysilane and covalently functionalized by ciprofloxacin. The catalyst activity of prepared functionalized nanoparticle was investigated by isocyanide-based multicomponent reactions for the synthesis of 1H-chromeno[2,3-d]pyrimidine-5-carboxamides and imidazo[1,2-a]pyridines...
January 2, 2019: Molecular Diversity
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