journal
MENU ▼
Read by QxMD icon Read
search

Molecular Diversity

journal
https://www.readbyqxmd.com/read/30014306/classification-of-thyroid-hormone-receptor-agonists-and-antagonists-using-statistical-learning-approaches
#1
Fangfang Wang, Jinyi Xing
In silico models are presented for modeling and predicting thyroid hormone receptor (TR) agonists and antagonists. A data set consisting of 258 compounds is used in the present work. The C4.5, random forest (RF) and support vector machine (SVM) statistical methods were used for evaluation. The performance of the quantitative structure-activity relationships was further validated with fivefold cross-validation and an independent external test set. The C4.5 model is slightly weak, and the prediction accuracies of the agonists and antagonists are 93...
July 16, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/30003456/a-facile-solvent-free-three-component-domino-synthesis-of-novel-2-4-diaryl-5-6-dihydrobenzo-j-1-7-phenanthrolines
#2
Shanmugavel Uma Maheswari, Sundaravel Vivek Kumar, Shanmugam Muthusubramanian, Subbu Perumal
A simple, efficient and green procedure for the synthesis of novel 2,4-diaryl-5,6-dihydrobenzo[j][1,7]phenanthrolines has been developed via a Krohnke-type one-pot three-component reaction of 2-[arylmethylidene]-3,4-dihydro-1(2H)-acridinones and (2-aryl-2-oxoethyl)pyridinium bromides in the presence of excess ammonium acetate in good yields under solvent-free conditions. Good functional group tolerance, high substrate scope and no column purification are the practical advantages of this methodology.
July 12, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/30003455/identification-of-molecular-features-necessary-for-selective-inhibition-of-b-cell-lymphoma-proteins-using-machine-learning-techniques
#3
Ahmad Mani-Varnosfaderani, Marzieh Sadat Neiband, Ali Benvidi
Selective inhibition of Bcl-2 and Bcl-xL proteins due to their dual inhibition toxicity plays an important role in treatment of cancer and chemotherapy effectiveness; therefore, in the last decade, discovery of selective inhibitors for Bcl-2 and Bcl-xL proteins has become a significant and important research topic. The present contribution paves the way for characterization of molecular features which induce selectivity for inhibition of Bcl-2 and Bcl-xL . In this line, a total of 1534 molecules related to inhibition of Bcl-2 and Bcl-xL proteins were collected from Binding Database...
July 12, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29974311/effective-synthesis-of-some-novel-pyrazolidine-3-5-dione-derivatives-via-mg-ii-catalyzed-in-water-medium-and-their-anticancer-and-antimicrobial-activities
#4
Meera Moydeen, Radhakrishnan Surendra Kumar, Akbar Idhayadhulla, Aseer Manilal
Novel pyrazolidine-3,5-dione derivatives (2a-g, 4a-g, and 6a-g) were synthesized by an easy-to-perform Mg(II) acetylacetonate-catalyzed reaction with high yields using water as the reaction medium. Synthesized compounds were screened for anticancer and antimicrobial activities. The compound 6c (LD50 19.1 µg/mL) showed anticancer activity higher than that of all other compounds against MCF-7 breast cancer cell line. Results of antimicrobial activities revealed that the compound 4d (MIC 0.5 μg/mL) had higher activity than ciprofloxacin against Staphylococcus aureus, whereas the compound 2b (MIC 0...
July 5, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29974364/synthesis-and-biological-evaluation-of-novel-sipi-7623-derivatives-as-farnesoid-x-receptor-fxr-antagonists
#5
Si-Yun Nian, Guo-Ping Wang, Zheng-Li Jiang, Ying Xiao, Mo-Han Huang, Yi-Huan Zhou, Xiang-Duan Tan
Most of reported steroidal FXR antagonists are restricted due to low potency. We described the design and synthesis of novel nonsteroidal scaffold SIPI-7623 derivatives as FXR antagonists. The most potent compound A-11 (IC50  = 7.8 ± 1.1 μM) showed better activity compared to SIPI-7623 (IC50  = 40.8 ± 1.7 μM) and guggulsterone (IC50  = 45.9 ± 1.1 μM). Docking of A-11 in FXR's ligand-binding domain was also studied.
July 4, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29971617/qex-target-specific-druglikeness-filter-enhances-ligand-based-virtual-screening
#6
Masahiro Mochizuki, Shogo D Suzuki, Keisuke Yanagisawa, Masahito Ohue, Yutaka Akiyama
Druglikeness is a useful concept for screening drug candidate compounds. We developed QEX, which is a new druglikeness index specific to individual targets. QEX is an improvement of the quantitative estimate of druglikeness (QED) method, which is a popular quantitative evaluation method of druglikeness proposed by Bickerton et al. QEX models the physicochemical properties of compounds that act on each target protein based on the concept of QED modeling physicochemical properties from information on US Food and Drug Administration-approved drugs...
July 3, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29971616/structural-modification-on-rupestonic-acid-leads-to-highly-potent-inhibitors-against-influenza-virus
#7
Mamateli Obul, Xincheng Wang, Jiangyu Zhao, Gen Li, Haji Akber Aisa, Guozheng Huang
Influenza viruses are responsible for seasonal epidemics and occasional pandemics, which cause significant morbidity and mortality. Although several drugs (adamantanes and neuraminidase inhibitors) are available in the market, the worldwide spread of drug-resistant influenza strains poses an urgent need for novel antiviral drugs. Artemisia rupestris L. is a folk medicine used to treat cold. In this paper, we structurally modified rupestonic acid, a bioactive component of A. rupestris, to synthesize a series of 2-substituted rupestonic acid methyl esters (3a-3o)...
July 3, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29971615/an-efficient-and-facile-synthesis-of-new-tetracyclic-fused-pyrazolo-4-3-c-1-2-4-triazino-4-5-a-quinolin-4-5h-ones
#8
Mohsen A-M Gomaa, Huda A Ali
Reaction of amidrazones 1a-1i with (1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)propanedinitrile (2) in ethyl acetate solution in one-step reaction led to the formation of unprecedented pyrazolo[4,3-c][1,2,4]triazino[4,5-a]quinolin-4(5H)-ones 3a-3g along with pyrazolo[4,3-c][1,2,4]triazino[4,5-a]quinolin-12b-oles 3h-3m in moderate to excellent yields. These novel heterocycles were formed via a Michael addition reaction followed by intramolecular cyclization via a dearomatization process.
July 3, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29968121/synthesis-of-new-chiral-1-3-4-thiadiazole-based-di-and-tri-arylsulfonamide-residues-and-evaluation-of-in-vitro-anti-hiv-activity-and-cytotoxicity
#9
Maria Shafique, Shahid Hameed, Muhammad Moazzam Naseer, Najim Aboud Al-Masoudi
A series of new chiral 1,3,4-thiadiazole-based bis-sulfonamides 4a-4w and tri-sulfonamide analogue 5 was synthesized and evaluated as anti-HIV agents. The reaction of chiral amino acids 1 with sulfonyl chlorides 2, followed by subsequent reaction of resultant N-protected amino acids 2a-2f with thiosemicarbazide in the presence of excess phosphorous oxychloride afforded N-(1-(5-amino-1,3,4-thiadiazol-2-yl)alkyl)-4-arylsulfonamides 3a-3f. Treatment of 2a-2f with substituted sulfonyl chlorides in portions furnished the target bis-sulfonamide analogues 4a-4w in good yields, together with the unexpected 5...
July 2, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29968120/one-pot-synthesis-biological-evaluation-and-molecular-docking-studies-of-fused-thiazolo-2-3-b-pyrimidinone-pyrazolylcoumarin-hybrids
#10
Ramesh Gondru, Saikiran Reddy Peddi, Vijjulatha Manga, Manjulatha Khanapur, Rajitha Gali, Narsimha Sirassu, Rajitha Bavantula
As a part of our endeavor toward the synthesis of a new class of biologically potent heterocyclic hybrids, a series of newly fused thiazolo[2,3-b]pyrimidinones bearing a pyrazolylcoumarin moiety (6a-p) were synthesized in acceptable yields. Anticipated structures of all titled compounds were in agreement with spectral and analytical (C, H and N) analyses. The compounds were screened for in vitro antibacterial activity against both G+ and G- bacterial strains and antiproliferative activity against K562 (chronic myelogenous leukemia), MCF-7 (breast cancer), MDA-MB-231 (breast cancer), COLO 205 (colorectal adenocarcinoma), HepG2 (hepatocellular carcinoma) cell lines...
July 2, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29959628/insights-into-the-interaction-and-binding-mode-of-a-set-of-antifungal-azoles-as-inhibitors-of-potential-fungal-enzyme-based-targets
#11
Camilo Guerrero-Perilla, Freddy A Bernal, Ericsson Coy-Barrera
Azole-containing compounds are a kind of chemical entities of natural and synthetic origin having a wide-range of activities. They are therefore considered as important moieties for fungicide development, mostly due to the possible action on several enzyme-based targets. As part of our research on fungicidal agents, the relationship between the ligand-enzyme affinities of several synthetic azole-containing compounds against a set of fungal enzyme-based targets was in silico evaluated through molecular docking...
June 29, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29956038/4-amino-2-3-dihydro-1%C3%AE-6-isothiazole-1-1-dioxides-and-their-chemical-properties-evaluation
#12
Maksim S Dyachenko, Alexey V Dobrydnev, Yulian M Volovenko
The reactivity of the 4-amino-2,3-dihydro-1H-1λ6 -isothiazole-1,1-dioxide (β-amino-γ-sultam) framework has not been studied sufficiently. Here we describe the chemical properties of this heterocyclic system toward electrophiles on spiranic and non-spiranic substrates. A variety of C-electrophiles (acetic anhydride, benzoyl chloride, DMFDMA, 4,4-dimethoxybutan-2-one) and heteroatom electrophiles (bromine, nitrosyl acetate) have been explored. Both the C-5 and 4-amino positions of the β-amino-γ-sultam system are able to undergo electrophilic reactions...
June 28, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29951885/synthesis-of-some-new-triamide-derivatives-via-ugi-five-component-reaction-in-aqueous-solution
#13
Ali Asghar Mohammadi, Salman Taheri, Arman Amini, Reza Ahdenov
Triamide derivatives have been synthesized in good yields in a novel, one-pot, five-component, and efficient process by the reaction of Z-oxazolone, water, primary amines, aldehydes, isocyanides, in the presence of catalytic amount of KAl(SO4 )2 ·12H2 O (alum) as a non-toxic, reusable, inexpensive, and easily available reagent via Ugi reaction in aqueous solution.
June 27, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29951884/regioselective-four-component-synthesis-of-new-tetrazolo-1-5-a-quinoline-based-2-amino-1-4-dihydropyridine-and-pyridin-2-1h-one-derivatives-using-nano-zno-catalysis
#14
Tooran Aghaalizadeh, Farough Nasiri
Four-component reaction between primary amines, dialkylacetylendicarboxylates, tetrazolo[1,5-a] quinoline-4-carbaldehyde and ethyl-2-cyanoacetate in the presence of 1,4-diaza-bicyclo[2.2.2]octane and zinc oxide nanoparticles results to the regioselective production of new tetrazolo[1,5-a]quinoline-based 2-amino-1,4-dihydropyridine or pyridin-2(1H)-one derivatives in good to high yields. The selectivity of the catalyzed reaction toward the generation of the dihydropyridine or pyridin-2(1H)-one derivatives was found to be strongly dependent on the size of the alkyl groups in the ester moieties of the acetylenic esters...
June 27, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29936682/current-progress-in-asymmetric-biginelli-reaction-an-update
#15
REVIEW
Majid M Heravi, Razieh Moradi, Leyla Mohammadkhani, Borzou Moradi
The Biginelli reaction, involving a three-component reaction of an aromatic aldehyde, urea and ethyl acetoacetate, has emerged as an extremely useful synthetic tool to organic chemists for the synthesis of 3,4-dihydropyrimidine-2-(1H)-ones and related heterocyclic compounds. In the past decades, the asymmetric variants of this reaction have been at the forefront of investigations in several research groups. In 2013, we highlighted the developments occurred in the asymmetric version of the Biginelli reaction...
June 23, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29934672/structure-activity-relationship-investigation-of-coumarin-chalcone-hybrids-with-diverse-side-chains-as-acetylcholinesterase-and-butyrylcholinesterase-inhibitors
#16
Lu Kang, Xiao-Hui Gao, Hao-Ran Liu, Xue Men, Hong-Nian Wu, Pei-Wu Cui, Eric Oldfield, Jian-Ye Yan
Chalcones containing tertiary amine side-chains have potent activity as acetylcholinesterase (AChE) inhibitors. However, the effects of the location of the tertiary amine groups as well as of other groups on AChE and butyrylcholinesterase (BChE) activity have not been reported. Here, we report the synthesis and testing of 36 new coumarin-chalcone hybrids (5d-7j, 9d-11f, 12k-13m) against AChE and BChE. The nature and position of the chalcone substituents had major effects on inhibitory activity as well as selectivity for AChE over BChE...
June 22, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29909566/one-pot-synthesis-of-biologically-active-1-2-3-trisubstituted-pyrrolo-2-3-b-quinoxalines-through-a-palladium-catalyzed-reaction-with-internal-alkyne-moieties
#17
Ali Keivanloo, Tayebeh Besharati-Seidani, Babak Kaboudin, Akihiro Yoshida, Tsutomu Yokomatsu
Synthesis of 2,3-disubstituted 1-alkylpyrrolo[2,3-b]quinoxalines was accomplished through the reaction of 3-chloroquinoxalin-2-amines with internal alkynes in the presence of Pd(OAc)[Formula: see text], NaOAc, and KOtBu in DMSO. This method afforded desired pyrrolo[2,3-b]quinoxalines in 65-92% reaction yields. The minimum inhibition concentration and minimum bactericidal concentration determinations against Micrococcus luteus and Pseudomonas aeruginosa revealed that some of the synthesized compounds showed the same values compared to tetracycline...
June 16, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29948582/highly-efficient-synthesis-of-alkyl-and-aryl-primary-thiocarbamates-and-dithiocarbamates-under-metal-and-solvent-free-conditions
#18
Ali Reza Sardarian, Iman Dindarloo Inaloo, Ali Reza Modarresi-Alam
A highly efficient, metal-free and solvent-free process is reported for the preparation of novel series of alkyl and aryl primary thiocarbamates and dithiocarbamates through the reaction of aliphatic alcohols, phenols and thiols with thiocyanate salts in the presence of 4-dodecylbenzenesulfonic acid (DBSA) as an inexpensive, readily available and amphipathic acid reagent. All reactions proceeded smoothly, and the products are obtained in good to excellent yields. Using this method, a wide range of structurally diverse primary thiocarbamates was prepared successfully...
June 12, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29948580/synthesis-docking-and-anticancer-activity-of-azo-linked-hybrids-of-1-3-4-thia-oxadiazoles-with-cyclic-imides
#19
Priyanka Bhatt, Manoj Kumar, Anjali Jha
A series of novel analogues based on a diazole-imide pharmacophore were synthesized by diazotizing substituted 1,3,4-thia-/oxadiazol-2-amines and subsequently coupling the resulting diazonium salts with N-substituted cyclic imides. The resulting compounds C1 to C28 were characterized by various spectral methods, viz. IR, NMR and mass spectroscopy. All the synthesized compounds were tested against two human cancer cell lines: human breast adenocarcinoma cell line MCF-7 and colorectal adenocarcinoma cell line HT-29...
June 8, 2018: Molecular Diversity
https://www.readbyqxmd.com/read/29881985/new-7-piperazinylquinolones-containing-benzo-d-imidazol-2-yl-methyl-moiety-as-potent-antibacterial-agents
#20
Hojat-Allah Arab, Mohammad Ali Faramarzi, Nasrin Samadi, Hamid Irannejad, Alireza Foroumadi, Saeed Emami
A series of 7-piperazinylquinolones containing a (benzo[d]imidazol-2-yl)methyl moiety were designed and synthesized as new antibacterial agents. The antibacterial activity of title compounds was evaluated against Gram-positive (Staphylococcus aureus, Staphylococcus epidermidis and Bacillus subtilis) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa and Klebsiella pneumonia) microorganisms. Among the tested compounds, the N1-cyclopropyl derivative 4a showed the highest activity against S. aureus, S...
June 7, 2018: Molecular Diversity
journal
journal
32391
1
2
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"