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structure activity relationship

Chau Yee Ng, Hsi Yen, Hui-Yi Hsiao, Shih-Chi Su
Skin is the largest human organ, our protection against various environmental assaults and noxious agents. Accumulation of these stress events may lead to the formation of skin cancers, including both melanoma and non-melanoma skin cancers. Although modern targeted therapies have ameliorated the management of cutaneous malignancies, a safer, more affordable, and more effective strategy for chemoprevention and treatment is clearly needed for the improvement of skin cancer care. Phytochemicals are biologically active compounds derived from plants and herbal products...
March 22, 2018: International Journal of Molecular Sciences
Sheng-Li Niu, Da-Hong Li, Xin-Yu Li, Yue-Tong Wang, Sheng-Ge Li, Jiao Bai, Yue-Hu Pei, Yong-Kui Jing, Zhan-Lin Li, Hui-Ming Hua
With bioassay- and chemistry-guided fractionation, seven new caged prenylxanthones including two scalemic mixtures, epiisobractatin (1), 13-hydroxyisobractatin (2), 13-hydroxyepiisobractatin (3), 8-methoxy-8,8a-dihydrobractatin (4), 8-ethoxy-8,8a-dihydrobractatin (5), garcibracteatone (6), and 8-methoxy-8,8a-dihydroneobractiatin (7), and the eight known compounds 8-15 were isolated from the leaves of Garcinia bracteata. The structures were unambiguously elucidated through analysis of spectroscopic data. The 2D structures and relative configurations of 1 and 5 were confirmed by X-ray crystallographic analysis...
March 22, 2018: Journal of Natural Products
Luan Carvalho Martins, Pedro Henrique Monteiro Torres, Renata Barbosa de Oliveira, Pedro Geraldo Pascutti, Elio A Cino, Rafaela Salgado Ferreira
Chagas disease remains a major health problem in South America, and throughout the world. The two drugs clinically available for its treatment have limited efficacy and cause serious adverse effects. Cruzain is an established therapeutic target of Trypanosoma cruzi, the protozoan that causes Chagas disease. Our group recently identified a competitive cruzain inhibitor (compound 1) with an IC50  = 15 µM that is also more synthetically accessible than the previously reported lead, compound 2. Prior studies, however, did not propose a binding mode for compound 1, hindering understanding of the structure-activity relationship and optimization...
March 21, 2018: Journal of Computer-aided Molecular Design
Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Samir Chtita, Abdellah Ousaa, M'barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
BACKGROUND: Quantitative structure-activity relationship (QSAR) was carried out to study a series of aminooxadiazoles as PIM1 inhibitors having pki ranging from 5.59 to 9.62 (ki in nM). The present study was performed using Genetic Algorithm method of variable selection (GFA), multiple linear regression analysis (MLR) and non-linear multiple regression analysis (MNLR) to build unambiguous QSAR models of 34 substituted aminooxadiazoles toward PIM1 inhibitory activity based on topological descriptors...
March 22, 2018: Chemistry Central Journal
Fathima Kamil, Julie H Rowe
The tumor microenvironment (TME) is defined as the structural and dynamic network of cellular and non-cellular interactions between malignant cells and the surrounding non-malignant matrix. Hepatocellular carcinoma (HCC) and pancreatic ductal adenocarcinoma (PDAC) are two of the most challenging gastrointestinal malignancies. Despite clinical advancements in understanding tumor biology and growth of the chemotherapeutic industry, there have been no corresponding improvements in prognosis and overall survival of HCC and PDAC...
February 2018: Journal of Gastrointestinal Oncology
Liliána Tóth, Györgyi Váradi, Attila Borics, Gyula Batta, Zoltán Kele, Ákos Vendrinszky, Roberta Tóth, Hargita Ficze, Gábor K Tóth, Csaba Vágvölgyi, Florentine Marx, László Galgóczy
The increasing number of life-threatening Candida infections caused by antifungal drug-resistant strains urges the development of new therapeutic strategies. The small, cysteine-rich, and cationic Neosartorya fischeri antifungal protein 2 (NFAP2) effectively inhibits the growth of Candida spp. Limiting factors of its future application, are the low-yield production by the native producer, unavailable information about potential clinical application, and the unsolved relationship between the structure and function...
2018: Frontiers in Microbiology
Aparajita Banerjee, Björn Hamberger
Catalyzing stereo- and regio-specific oxidation of inert hydrocarbon backbones, and a range of more exotic reactions inherently difficult in formal chemical synthesis, cytochromes P450 (P450s) offer outstanding potential for biotechnological engineering. Plants and their dazzling diversity of specialized metabolites have emerged as rich repository for functional P450s with the advances of deep transcriptomics and genome wide discovery. P450s are of outstanding interest for understanding chemical diversification throughout evolution, for gaining mechanistic insights through the study of their structure-function relationship, and for exploitation in Synthetic Biology...
2018: Phytochemistry Reviews: Proceedings of the Phytochemical Society of Europe
Miriam Harter, Sebastian Mosch, Hans-Joachim Mosler
BACKGROUND: Community-led total sanitation (CLTS) is a widely used, community-based approach to tackle open defecation and its health-related problems. Although CLTS has been shown to be successful in previous studies, little is known about how CLTS works. We used a cross-sectional case study to identify personal, physical, and social context factors and psychosocial determinants from the Risks, Attitudes, Norms, Abilities, and Self-Regulation (RANAS) model of behavior change, which are crucial for latrine ownership and analyze how participation in CLTS is associated with those determinants...
March 21, 2018: BMC Public Health
Ming-Yang Wang, Jing-Wei Liang, Xin-Yang Li, Kamara Mohamed Olounfeh, Shi-Long Li, Shan Wang, Lin Wang, Fan-Hao Meng
A series of imidazolium salt derivatives have demonstrated potent antitumor activity in prior research. A comprehensive in silicon method was carried out to identify the putative protein target and detailed structure-activity relationship of the compounds. The Topomer CoMFA and CoMSIA techniques were implemented during the investigation to obtain the relationship between the properties of the substituent group and the contour map of around 77 compounds; the Topomer CoMFA and CoMSIA models were reliable with the statistical data...
March 18, 2018: International Journal of Molecular Sciences
Martin Michalík, Peter Poliak, Vladimír Lukeš
A systematic DFT investigation of 3-hydroxy-N-phenylnaphthalene-2-carboxamide and its sixteen para-derivatives is presented. The structural analysis showed that the energetically preferred conformation of all derivatives is practically planar and it is stabilised via intramolecular hydrogen bonds occurring between (C)O...H(3)O atomic pairs. The quantum chemically evaluated partition coefficients logarithms correlate well with Quantitative Structure-Activity Relationship models as well as with experimentally determined isocratic retention factors logarithm...
March 2018: Acta Chimica Slovenica
Boyang Hu, Hanqing Zhao, Zili Chen, Chen Xu, Jianzhuang Zhao, Wenting Zhao
Triazole pesticides are organic nitrogen-containing heterocyclic compounds, which contain 1,2,3-triazole ring. In order to develop potential glucosamine-6-phosphate synthase (GlmS) inhibitor fungicides, forty compounds of triazole derivatives were synthesized in an efficient way, thirty nine of them were new compounds. The structures of all the compounds were confirmed by high resolution mass spectrometer (HRMS), ¹H-NMR and13 C-NMR. The fungicidal activities results based on means of mycelium growth rate method indicated that some of the compounds exhibited good fungicidal activities against P...
March 21, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Haleh Saadat, Zeev N Kain
PURPOSE OF REVIEW: The review examines the different preventive measures that have been found to be useful to abolish or decrease the negative effects of burnout and increase resilience in anesthesiologists. RECENT FINDINGS: Studies in anesthesiology cite autonomy, control of the work environment, professional relationships, leadership, and organizational justice as the most important factors in job satisfaction. Factors such as difficulty in balancing personal and professional life, poor attention to wellness, work alcoholism, and genetic factors increase an individual's susceptibility to burnout...
March 19, 2018: Current Opinion in Anaesthesiology
Joanne Philp, Brian G Lawhorn, Alan P Graves, Lisa Shewchuk, Katrina L Rivera, Larry J Jolivette, Dennis A Holt, Gregory J Gatto, Lara S Kallander
Structure-guided progression of a purine-derived series of TNNI3K inhibitors directed design efforts that produced a novel series of 4,6-diaminopyrimidine inhibitors, an emerging kinase binding motif. Herein, we report a detailed understanding of the intrinsic conformational preferences of the scaffold, which impart high specificity for TNNI3K. Further manipulation of the template based on the conformational analysis and additional structure-activity relationship studies provided enhancements in kinase selectivity and pharmacokinetics that furnished an advanced series of potent inhibitors...
March 21, 2018: Journal of Medicinal Chemistry
Chaoqiang Xiao, Ying Han, Ying Liu, Jingpu Zhang, Chang-Qin Hu
Central nervous system (CNS) side effects are one of the most frequently reported adverse reactions of fluoroquinolones (FQs). However, the mechanism is not fully understood. In this study, zebrafish (Danio rerio) were used as a model system. We quantified neurobehavior by recording indicators with automated video-tracking and used liquid chromatography-tandem mass spectrometry (LC-MS/MS) to detect drug absorption in vivo. We studied embryotoxicity and effects on zebrafish locomotor activity of 17 typical FQs...
March 21, 2018: Chemical Research in Toxicology
A Belén Marco, Denis Gindre, Konstantinos Iliopoulos, Santiago Franco, Raquel Andreu, David Canevet, Marc Sallé
The present work takes advantage of the self-assembly process occurring along organogelation, to organize Second Harmonic Generation (SHG) active chromophores. To do so, three push-pull chromophores endowed with a dodecyl urea chain were synthesized and characterized. Their organogelating properties were studied in a wide range of solvents. Despite similar architectures, these derivatives exhibit very different gelling properties, from supergelation to the absence of gelling ability. The utilization of the Hansen solubility parameters allows for observing clear relationships between the gelled solvents and critical gelation concentrations...
March 21, 2018: Organic & Biomolecular Chemistry
Takeshi Yamada, Miu Yagita, Yutaka Kobayashi, Goh Sennari, Hiroyuki Shimamura, Hidehito Matsui, Yuki Horimatsu, Hideaki Hanaki, Tomoyasu Hirose, Satoshi Omura, Toshiaki Sunazuka
Total synthesis of bottromycin A2 can be accomplished through a diastereoselective Mannich reaction of a chiral sulfinamide, mercury-mediated intermolecular amidination, and cyclization of a constrained tetracyclic peptide. Exploitation of this process allowed the synthesis of several novel bottromycin analogs. The antimicrobial activity of these analogs was evaluated in vitro against Gram-positive bacteria, such as methicillin resistant Staphylococcus aureus (MRSA) and vancomycin resistant enterococci (VRE)...
March 21, 2018: Journal of Organic Chemistry
Farideh Kazemi, Fatemeh Nahidi, Nourossadat Kariman
Background and objective: Pregnancy-related physiologic and psychosocial alterations can impact on the body and cause symptoms which may affect quality of life. Since qualitative studies can provide more in-depth understanding of quality of life and its determining factors, this study was conducted with the aim of exploring factors affecting pregnant women's quality of life. Methods: A qualitative descriptive study with conventional content analysis approach was made using the conventional content analysis approach on a purposeful sample of sixteen pregnant Iranian women in Hamadan, Iran from May 2015 to December 2015...
December 2017: Electronic Physician
Marilia N N Lima, Cleber C Melo-Filho, Gustavo C Cassiano, Bruno J Neves, Vinicius M Alves, Rodolpho C Braga, Pedro V L Cravo, Eugene N Muratov, Juliana Calit, Daniel Y Bargieri, Fabio T M Costa, Carolina H Andrade
Malaria is a life-threatening infectious disease caused by parasites of the genus Plasmodium , affecting more than 200 million people worldwide every year and leading to about a half million deaths. Malaria parasites of humans have evolved resistance to all current antimalarial drugs, urging for the discovery of new effective compounds. Given that the inhibition of deoxyuridine triphosphatase of Plasmodium falciparum ( Pf dUTPase) induces wrong insertions in plasmodial DNA and consequently leading the parasite to death, this enzyme is considered an attractive antimalarial drug target...
2018: Frontiers in Pharmacology
Marion Gay, Pascal Carato, Mathilde Coevoet, Nicolas Renault, Paul-Emmanuel Larchanché, Amélie Barczyk, Saïd Yous, Luc Buée, Nicolas Sergeant, Patricia Melnyk
The chloroquinoline scaffold is characteristic of anti-malarial drugs such as chloroquine (CQ) or amodiaquine (AQ). These drugs are also described for their potential effectiveness against prion disease, HCV, EBV, Ebola virus, cancer, Parkinson or Alzheimer diseases. Amyloid precursor protein (APP) metabolism is deregulated in Alzheimer's disease. Indeed, CQ modifies amyloid precursor protein (APP) metabolism by precluding the release of amyloid-beta peptides (Aβ), which accumulate in the brain of Alzheimer patients to form the so-called amyloid plaques...
March 12, 2018: Bioorganic & Medicinal Chemistry
Xueyi Lu, Jiapei Yang, Dongwei Kang, Ping Gao, Dirk Daelemans, Erik De Clercq, Christophe Pannecouque, Peng Zhan, Xinyong Liu
By means of structure-based molecular hybridization strategy, a series of novel diarylpyri(mi)dine derivatives targeting the entrance channel of HIV-1 reverse transcriptase (RT) were designed, synthesized and evaluated as potent non-nucleoside reverse transcriptase inhibitors (NNRTIs). Encouragingly, all the tested compounds showed good activities against wild-type (WT) HIV-1 (IIIB) with EC50 in the range of 1.36 nM-29 nM, which is much better than those of nevirapine (NVP, EC50  = 125.42 nM) and azidothymidine (AZT, EC50  = 11...
March 3, 2018: Bioorganic & Medicinal Chemistry
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