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Chemical Biology & Drug Design

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https://www.readbyqxmd.com/read/28440951/concluding-the-trilogy-the-interaction-of-2-2-dihydroxy-benzophenones-and-their-carbonyl-n-analogues-with-human-glutathione-transferase-m1-1-face-to-face-with-the-p1-1-and-a1-1-isoenzymes-involved-in-mdr
#1
Nikolaos D Georgakis, Dionisis A Karagiannopoulos, Trias N Thireou, Elias E Eliopoulos, Nikolaos E Labrou, Petros G Tsoungas, Michael N Koutsilieris, Yannis D Clonis
The conjugation of intracellular glutathione (GSH) with several electrophilic, predominantly hydrophobic, endogenous and xenobiotic compounds, such as chemotherapeutics and carcinogenics, agrochemicals and other drugs, is catalyzed by the multigene enzyme family of glutathione transferases (GSTs). The mammalian family of GSTs comprises three groups: cytosolic, mitochondrial and microsomal. Human cytosolic GSTs constitute the largest family, which is classified in seven distinct classes named Alpha (Α), Mu (M), Pi (P), Theta (T), Sigma (S), Zeta (Z) and Omega (O)...
April 25, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28440948/novel-reduction-sensitive-micellar-nanoparticles-assembled-from-rituximab-doxorubicin-conjugates-as-smart-and-intuitive-drug-delivery-systems-for-the-treatment-of-non-hodgkin-s-lymphoma
#2
Huabin Yin, Tong Meng, Ling Shu, Min Mao, Lei Zhou, Haiyan Chen, Dianwen Song
In this study, a novel reduction-sensitive drug delivery system, the Rituximab-Doxorubicin (RTX-DOX) micellar nanoparticle (RDMN), was specially designed for targeted delivery and release of DOX in Non-Hodgkin's Lymphoma (NHL) cells. The RDMN was fabricated by self-assembling of amphiphilic RTX-DOX conjugates (RDCs), which were synthesized by conjugating the hydrophilic Fab fragments of RTX (an anti-CD20 monoclonal antibody) and hydrophobic DOXs by a reduction-responsive linker, 3-(2-Pyridyldithio) propionyl hydrazide (PDPH)...
April 25, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28434186/new-thiourea-and-1-3-thiazolidin-4-one-derivatives-effective-on-the-hiv-1-virus
#3
Anna Bielenica, Giuseppina Sanna, Silvia Madeddu, Marta Struga, Michał Jóźwiak, Anna E Kozioł, Aleksandra Sawczenko, Ilona B Materek, Alessandra Serra, Gabriele Giliberti
Thiourea derivatives have been reported to possess many biological activities, among them antiviral and antitumoral properties. As part of our continuing effort to develop new active compounds, we report the synthesis and the evaluation of new fifteen thiourea derivatives with 1,3-benzothiazol-2-yl moiety, among them a group of biologically active (1-7) also underwent cyclisation to 1,3-thiazolidin-4-ones. Molecular structure of four compounds (4, 13, 15 and 3a) was determined by an X-ray crystallography. We here report the evaluation of their cytotoxicity against human leukaemia/lymphoma- and solid tumour-derived cell lines and of their antiviral activity against HIV-1 and representatives of ssRNA and dsDNA viruses...
April 23, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28432813/targeting-on-poly-adp-ribose-polymerase-activity-with-dna-damaging-hybrid-lactam-steroid-alkylators-in-wild-type-and-brca1-mutated-ovarian-cancer-cells
#4
Dimitrios T Trafalis, Aikaterini Polonifi, Panayiotis Dalezis, Nikolaos Nikoleousakos, Sotirios Katsamakas, Vassiliki Sarli
Conjugated lactam-steroid alkylators (LSA), have been shown to exhibit superior activity at controlling cancer models and overlap drug resistance to conventional chemotherapy. Hybrid LSAs combine two active compounds in a single molecule and incorporate modified steroids bearing lactam moiety in one or more steroid rings functioning as vectors for cytotoxic agents. We first describe a novel class of LSAs that generate excellent anticancer activity against UWB1.289 and UWB1.289+BRCA1 human ovarian cancer cell lines...
April 22, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28432812/preparation-characterization-and-in-vivo-study-of-rhein-solid-lipid-nanoparticles-for-oral-delivery
#5
Haiyang Feng, Yuping Zhu, Zhixuan Fu, Dechuan Li
In this study, rhein-SLNs were successfully produced by hot homogenization followed by ultrasonication. Precirol ATO5 in which Rhein exhibited higher partition coefficient was selected for preparation of SLNs. In the dynamic light scattering, the rhein SLNs showed a smaller size with a mean value of 120.8 ± 7.9 nm and with zeta potential of -16.9 ± 2.3 mV. SLNs exhibited a good stability during the period of 2 months. The SLNs indicated faster drug release with a burst release within 2 hours and followed by a sustained release with a biphasic drug release pattern...
April 22, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28432753/identification-of-indothiazinone-as-a-natural-antiplatelet-agent
#6
Chansik Yang, Sugyeong Kwon, Se-Jong Kim, Minseon Jeong, Ji-Young Park, Dongeun Park, Soon Jun Hong, Jong-Wha Jung, Chungho Kim
Cardiovascular disease, which is caused by unregulated platelet aggregation, is one of the main causes of deaths worldwide. Many studies have focused on natural products with antiplatelet effects as a safe alternative therapy in order to prevent the disease. In this context, an in-house chemical library was screened to find natural products capable of inhibiting the interaction between platelet integrin αIIbβ3 and fibrinogen, which is an essential step in platelet aggregation. On the basis of the screening results, indothiazinone, an alkaloid found in microbial cultures, was identified as a potential antiplatelet agent...
April 22, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28419786/toward-the-rational-design-of-macrolide-antibiotics-to-combat-resistance
#7
Anna Pavlova, Jerry M Parks, Adegboyega K Oyelere, James C Gumbart
Macrolides, one of the most prescribed classes of antibiotics, bind in the bacterial ribosome's polypeptide exit tunnel and inhibit translation. However, mutations and other ribosomal modifications, especially to the base A2058 of the 23S rRNA, have led to a growing resistance problem. Here, we have used molecular dynamics simulations to study the macrolides erythromycin and azithromycin in wild-type, A2058G-mutated, and singly or doubly A2058-methylated E. coli ribosomes. We find that the ribosomal modifications result in less favorable interactions between the base 2058 and the desosamine sugar of the macrolides, as well as greater displacement of the macrolides from their crystal structure position, illuminating the causes of resistance...
April 17, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28419754/a-field-based-disparity-analysis-of-new-1-2-5-oxadiazole-derivatives-endowed-with-antiproliferative-activity
#8
Federica Porta, Arianna Gelain, Daniela Barlocco, Nicola Ferri, Silvia Marchianò, Valentina Cappello, Livia Basile, Salvatore Guccione, Fiorella Meneghetti, Stefania Villa
A series of 1,2,5-oxadiazoles was synthesized as new potential antiproliferative agents. The in vitro cytotoxic activity evaluation of title compounds through MTT-assay revealed that some of them showed significant activity against the HCT-116 cancer cell line. The field-based disparity analysis provided indications about the electrostatic, hydrophobic and shape features underlying the cytotoxicity, suggesting that increasing the negative electrostatic field on the heterocyclic core of the structure has positive effects on the activity...
April 17, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28419717/ligand-recognition-properties-of-the-vasopressin-v2-receptor-studied-under-qsar-and-molecular-modeling-strategies
#9
Marlet Martínez-Archundia, Brenda Colín-Astudillo, L M Moreno-Vargas, G Ramírez-Galicia, R Garduño-Juárez, O Deeb, Martha C Contreras-Romo, A Quintanar-Stephano, Edgar Abarca-Rojano, José Correa-Basurto
The design of new drugs that target vasopressin 2 receptor (V2R) is of vital importance to develop new therapeutic alternatives to treat diseases such as heart failure, polycystic kidney disease, etc. To get structural insights related to V2R-ligand recognition, we have used a combined approach of docking, molecular dynamics simulations (MD) and quantitative structure-activity relationship (QSAR) to elucidate the detailed interaction of the V2R with 119 of its antagonists. The three-dimensional model of V2R was built by threading methods refining its structure through MD simulations upon which the 119 ligands were subjected to docking studies...
April 17, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28419749/novel-19-f-mrs-%C3%AE-galactosidase-reporter-molecules-incorporated-nitrogen-mustard-analogues
#10
Zijun Yu, Jianru Zhao, Zhiming Hua, Xinping Wang, Xiaobo Wang, Hanqin Wang, Jian-Xin Yu
In this paper, we propose a novel molecular platform integrated fluorinated antitumor nitrogen mustards for (19) F-MRS assay of β-galactosidase (β-gal) activity. Following this idea, we have designed, synthesized and characterized 2-fluoro-4-[bis(2'-chloroethyl)amino]phenyl β-D-galactopyranoside 5, 2-fluoro-4-{bis[2'-O-(β-D-galactopyranosyl)ethyl]amino}phenyl β-D-galactopyranoside 8, 2-fluoro-4-{bis[[1''-(β-D-galactopyranosyl)-1'', 2'', 3''-triazol-4''-yl]methyl] amino}phenyl β-D-galactopyranoside 14 and 2-fluoro-4-{bis[[1''-(β-D-glucopyranosyl)-1'', 2'', 3''-triazol-4''-yl]methyl]amino}phenyl β-D-galactopyranoside 15 through glycosylation and click reaction strategies, and their structures were confirmed by NMR and HRMS or elemental analysis data...
April 16, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28390095/the-anti-trichomonas-vaginalis-phloroglucinol-derivative-isoaustrobrasilol-b-modulates-extracellular-nucleotides-hydrolysis
#11
Camila Braz Menezes, Graziela Vargas Rigo, Henrique Bridi, Danielle da Silva Trentin, Alexandre José Macedo, Gilsane Lino Von Poser, Tiana Tasca
Trichomonas vaginalis causes trichomoniasis, a neglected sexually transmitted disease. Due to severe health consequences and treatment failure, new therapeutic alternatives are crucial. Phloroglucinols from Southern Brazilian Hypericum species demonstrated anti-T. vaginalis and anti-Leishmania amazonensis activities. The modulation of biochemical pathways involved in the control of inflammatory response by ectonucleotidases, NTPDase and ecto-5'-nucleotidase, represents new targets for combating protozoa. This study investigated the activity of phloroglucinol derivatives of Hypericum species from Southern Brazil against T...
April 8, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28390091/inhibition-of-tyrosinase-by-4h-chromene-analogues-synthesis-kinetic-studies-and-computational-analysis
#12
Edikarlos M Brasil, Luciana M Canavieira, Érica T C Cardoso, Edilene O Silva, Jerônimo Lameira, José L M Nascimento, Vera L Eifler-Lima, Barbarella de Matos Macchi, Dharmarajan Sriram, Paul V Bernhardt, José Rogério Araújo Silva, Craig M Williams, Cláudio N Alves
Inhibition of mushroom tyrosinase was observed with synthetic dihydropyrano[3,2-b]chromenediones. Among them, DHPC04 displayed the most potent tyrosinase inhibitory activity with a Ki value of 4μM, comparable to the reference standard inhibitor kojic acid. A kinetic study suggested that these synthetic heterocyclic compounds behave as competitive inhibitors for the L-DOPA binding site of the enzyme. Furthermore, molecular modeling provided important insight into the mechanism of binding interactions with the tyrosinase copper active site...
April 8, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28390089/design-synthesis-and-evaluation-of-novel-akt1-inhibitors-based-on-an-indole-scaffold
#13
Dezhi Yang, Dongdong Tong, Qian Zhang, Yongtao Wang, Jing Sun, Fenghe Zhang, Guisen Zhao
A new series of potential Akt1 inhibitors with indole scaffold were designed and synthesized. The anti-proliferative activity against PC-3 cell line and enzyme inhibitory activity against Akt1 were evaluated. Among them, some compounds showed much more potent anti-proliferative activity and stronger Akt1 inhibitory activity compared to the positive control of GSK690693. Especially compound 19b exhibited the most potent inhibitory activity against Akt1 with inhibition rate of 70.3% at a concentration of 10 nM...
April 8, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28390086/virtual-screening-and-biological-evaluation-of-novel-antipyretics-compounds
#14
Thamires Quadros Froes, Miriam C C Melo, Gloria E P Souza, Marcelo Santos Castilho, Denis M Soares
Due to the absence ofsafety of the antipyretics to patients withcardiovascular dysfunction,new targets to treatinflammation have been pursued. mPGES-1 is a promising target because its inhibition would not cause the side effectsrelated to COX inhibition. In order to identify novel inhibitorsof mPGES-1, we developed a ligand-basedpharmacophoremodel that differentiates true inhibitors from decoys andenlightens the structure-activity relationships for known mPGES-1 inhibitors.The model (4 hydrophobic centers, 2 hydrogen-bond acceptor and 2 hydrogen-bond donor points) was employed to select lead-like compoundsfrom ZINC database forin vivo evaluation...
April 8, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28388011/design-and-development-of-some-thiazole-based-flavanoids-as-novel-antibacterial-against-pathogens-causing-surgical-site-infection-for-possible-benefit-in-bone-trauma-via-inhibition-of-dna-gyrase
#15
Gang Zhao, Dengzhe Lan, Changfeng Yue, Guobao Qi
In the present study, a novel class of hybrid thiazole based flavanoids derivatives were synthesized and charactered by FT-IR, (1) H-NMR, (13) C-NMR, mass and elemental analysis. These derivatives were evaluated for antibacterial activity for possible benefit in bone trauma via inhibition of DNA gyrase enzyme. Results suggested that compounds 9n, 9o and 9p showed considerable inhibiton of DNA gyrase with considerable activity against tested fourty-strains of S. aureus clinical isolates. Moreover, compound 9n showed hydrogen boinding with LYS460 along with low binding free energy of -4...
April 7, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28388008/an-expedient-synthesis-of-n-1-5-mercapto-4-substituted-benzylidene-amino-4h-1-2-4-triazol-3-yl-2-phenylethyl-benzamides-as-jack-bean-urease-inhibitors-and-free-radical-scavengers-kinetic-mechanism-and-molecular-docking-studies
#16
Aamer Saeed, Fayaz Ali Larik, Pervaiz Ali Channar, Haroon Mehfooz, Mohammad Haseeb Ashraf, Qamar Abbas, Mubashir Hassan, Sung-Yum Seo
In the present study some new azomethine-triazole hybrids 5a-5l derived from N-benzoyl-L-phenylalanine were synthesized and characterized. The synthesized compounds showed first-rate, urease inhibition and compounds 5c and 5e were found to be most effective inhibitors with 0.0137±0.00082 μM and 0.0183±0.00068 μM respectively (thiourea 15.151±1.27 μM). The kinetic mechanism of urease inhibition revealed the compounds 5c and 5e to be non-competitive inhibitors, whereas compounds 5d and 5j were found to be of mixed type inhibitors...
April 7, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28388004/the-effect-of-chrysin-loaded-nanofiber-on-wound-healing-process-in-male-rat
#17
Zoheyr Mohammadi, Mohsen Sharif Zak, Hasan Majdi, Khaled Seidi, Meisam Barati, Abolfazl Akbarzadeh, Ali Mohammad Latifi
AIM: Wound healing is an inflammatory process. Chrysin, a natural flavonoid found in honey, has been recently investigated to have anti-inflammatory and antioxidant effects. In the current work, the effects of Chrysin loaded nanofiber on the expressions of genes that are related to wound healing process such as P53, TIMPs, MMPs, iNOS and IL-6 in an animal model study were evaluated. MATERIAL AND METHODS: The electrospinning method was used for preparation the different concentrations of Chrysin-loaded PCL-PEG nanofiber (5%, 10%, and 20% (w/w)) and characterized by FTIR and SEM...
April 7, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28388001/exploring-the-rna-bound-and-rna-free-human-argonaute-2-by-molecular-dynamics-simulation-method
#18
Ren Kong, Lei Xu, Lianhua Piao, Dawei Zhang, Ting-Jun Hou, Shan Chang
Argonaute 2 (Ago2) protein is the major vehicle of MicroRNAs (miRNAs) guided gene repression and silencing processes. Although the crystal structure of human Ago2 (hAgo2) has recently been disclosed but the information of dynamically structural character of protein-RNA recognition is still lacking. Molecular dynamics simulations were used to systematically explore hAgo2 in the presence and absence of RNA duplex. Stable direct and water-mediated hydrogen bonds were observed between guide RNA backbone atoms and hAgo2, especially for nucleotides 2-7...
April 7, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28378934/therapeutic-potential-of-chemically-modified-sirna-recent-trends
#19
REVIEW
Chelliah Selvam, Daniel Mutisya, Sandhya Prakash, Kasturi Ranganna, Ramasamy Thilagavathi
Small Interfering RNAs (siRNAs) are one of the valuable tools to investigate the functions of genes, and are also used for gene silencing. It has a wide scope in drug discovery through in vivo target validation. siRNA therapeutics are not optimal drug-like molecules due to poor bioavailability, immunogenic and off-target effects. In order to overcome the challenges associated with siRNA therapeutics, identification of appropriate chemical modifications that improves the stability, specificity and potency of siRNA is essential...
April 5, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28378898/trf-leu-cag-promotes-cell-proliferation-and-cell-cycle-in-non-small-cell-lung-cancer
#20
Yang Shao, Qiangling Sun, Xiaomin Liu, Ping Wang, Renqi Wu, Zhongliang Ma
tRNA-derived RNA fragments (tRFs), non-coding single-stranded RNAs with 14-35 nt in length, were found to play important roles in gene regulation, even in carcinogenesis. In this study, we investigated the expression of tRF-Leu-CAG in human non-small cell lung cancer (NSCLC) and its function in the cell proliferation and cell cycle of NSCLC. The expression level of tRF-Leu-CAG was detected in NSCLC tissues, cell lines, and sera. tRF-Leu-CAG RNA levels were higher in NSCLC tumor tissues than in normal tissues, and also upregulated in NSCLC cell lines...
April 5, 2017: Chemical Biology & Drug Design
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