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https://www.readbyqxmd.com/read/29050302/2l-pca-a-two-level-principal-component-analyzer-for-quantitative-drug-design-and-its-applications
#1
Qi-Shi Du, Shu-Qing Wang, Neng-Zhong Xie, Qing-Yan Wang, Ri-Bo Huang, Kuo-Chen Chou
A two-level principal component predictor (2L-PCA) was proposed based on the principal component analysis (PCA) approach. It can be used to quantitatively analyze various compounds and peptides about their functions or potentials to become useful drugs. One level is for dealing with the physicochemical properties of drug molecules, while the other level is for dealing with their structural fragments. The predictor has the self-learning and feedback features to automatically improve its accuracy. It is anticipated that 2L-PCA will become a very useful tool for timely providing various useful clues during the process of drug development...
September 19, 2017: Oncotarget
https://www.readbyqxmd.com/read/29050061/-perioperative-anaphylaxia-on-drugs
#2
Wolfgang Pfützner, Hinnerk Wulf
The diagnostic evaluation of perioperative anaphylaxia is of great importance for the medical care of the affected persons in the context of renewed interventions in general anesthesia. The most frequent triggers include muscle relaxants, antibiotics, latex and analgesics of the type of the cyclooxygenase inhibitors, but other perioperatively administered drugs such as opioids, anesthetics, benzodiazepines, dyes, disinfectants and even corticosteroids or drug additives may also be the cause in rare cases. The most important aim is therefore the identification of the responsible drug, for which a near-time allergological diagnosis should be carried out within the first 4 weeks to 6 months after the reaction...
October 2017: Anästhesiologie, Intensivmedizin, Notfallmedizin, Schmerztherapie: AINS
https://www.readbyqxmd.com/read/29049934/molecular-changes-associated-with-escitalopram-response-in-a-stress-based-model-of-depression
#3
Cristina Benatti, Silvia Alboni, Joan M C Blom, Julien Mendlewicz, Fabio Tascedda, Nicoletta Brunello
Converging evidence points at hypothalamus-pituitary-adrenal (HPA) axis hyperactivity and neuroinflammation as important factors involved in the etiopathogenesis of major depressive disorder (MDD) and in therapeutic efficacy of antidepressants. In this study, we examined the molecular effects associated with a response to a week-long treatment with escitalopram in the chronic escape deficit (CED) model, a validated model of depression based on the induction of an escape deficit after exposure of rats to an unavoidable stress...
October 13, 2017: Psychoneuroendocrinology
https://www.readbyqxmd.com/read/29049542/nanoparticle-optimization-for-enhanced-targeted-anti-cancer-drug-delivery
#4
Ibrahim Chamseddine, Michael Kokkolaras
Nanoparticle-based drug delivery is a promising method to increase the therapeutic index of anti-cancer agents with low median toxic dose. The delivery efficiency, corresponding to the fraction of the injected nanoparticles that adhere to the tumor site, depends on nanoparticle size $a$ and aspect ratio $AR$. Currently, values for these variables are chosen empirically, and may not yield optimal targeted drug delivery. This study applies rigorous optimization to the design of nanoparticles. A preliminary investigation revealed that delivery efficiency increases monotonically with $a$ and $AR$...
October 16, 2017: Journal of Biomechanical Engineering
https://www.readbyqxmd.com/read/29048389/discovery-of-novel-n-substituted-prolinamido-indazoles-as-potent-rho-kinase-inhibitors-and-vasorelaxation-agents
#5
Yangyang Yao, Renze Li, Xiaoyu Liu, Feilong Yang, Ying Yang, Xiaoyu Li, Xiang Shi, Tianyi Yuan, Lianhua Fang, Guanhua Du, Xiaozhen Jiao, Ping Xie
Inhibitors of Rho kinase (ROCK) have potential therapeutic applicability in a wide range of diseases, such as hypertension, stroke, asthma and glaucoma. In a previous article, we described the lead discovery of DL0805, a new ROCK I inhibitor, showing potent inhibitory activity (IC50 6.7 μM). Herein, we present the lead optimization of compound DL0805, resulting in the discovery of 24- and 39-fold more-active analogues 4a (IC50 0.27 μM) and 4b (IC50 0.17 μM), among other active analogues. Moreover, ex-vivo studies demonstrated that 4a and 4b exhibited comparable vasorelaxant activity to the approved drug fasudil in rat aortic rings...
October 19, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29048199/polyamine-based-thiols-in-trypanosomatids-evolution-protein-structural-adaptations-and-biological-functions
#6
Bruno Manta, Mariana Bonilla, Lucía Fiestas, Mattia Sturlese, Gustavo Salinas, Massimo Bellanda, Marcelo A Comini
<b>Significance.</b> Major pathogenic enterobacteria and protozoan parasites from the phylum Euglenozoa, such as Trypanosomatids, are endowed with glutathione-spermidine derivatives that play important roles in signaling, metal and thiol-redox homeostasis. For some Euglenozoa lineages, the glutathione-spermidine conjugates represent the main redox co-substrates around which entire new redox systems have evolved. Several proteins underwent molecular adaptations to synthesize and utilize the new polyamine-based thiols...
October 19, 2017: Antioxidants & Redox Signaling
https://www.readbyqxmd.com/read/29048195/controlling-images-how-awareness-of-group-stereotypes-affects-black-women-s-well-being
#7
Morgan C Jerald, Elizabeth R Cole, L Monique Ward, Lanice R Avery
This paper presents research exploring how stereotypes that are simultaneously racialized and gendered affect Black women. We investigated the mental and physical health consequences of Black women's awareness that others hold these stereotypes and tested whether this association was moderated by the centrality of racial identity. A structural equation model tested among 609 young Black women revealed that metastereotype awareness (i.e., being aware that others hold negative stereotypes of one's group) predicted negative mental health outcomes (e...
October 2017: Journal of Counseling Psychology
https://www.readbyqxmd.com/read/29048164/development-of-a-modular-synthetic-route-to-pleuromutilin-12-epi-mutilins-and-related-structures
#8
Mingshuo Zeng, Stephen K Murphy, Seth B Herzon
We describe the development of an enantioselective synthetic route to (+)-pleuromutilin (1), (+)-12-epi-mutilin, and related derivatives. A key hydrindanone was prepared in three steps and 48% overall yield from cyclohex-2-en-1-one. 1,4-Hydrocyanation provided a nitrile (53%, or 85% based on recovered starting material) that was converted to the eneimide 57 in 80% yield by the 1,2-addition of methyllithium to the nitrile function, cyclization, and in situ acylation with di-tert-butyldicarbonate. The eneimide 57 was employed in a two-fold neopentylic coupling reaction with an organolithium reagent derived from the alkyl iodides (R)- or (S)-30, which contain the C11-C13 atoms of the target, to provide diastereomeric diketones in 60% or 48% yield (for coupling with (R)- or (S)-30, respectively)...
October 19, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29048087/a-diversity-oriented-synthesis-of-natural-product-inspired-molecular-libraries
#9
Jyoti Chauhan, Tania Luthra, Rambabu Gundla, Antonio Ferraro, Ulrike Holzgrabe, Subhabrata Sen
Natural products are the source of innumerable pharmaceutical drug candidates and also form an important aspect of herbal remedies. They are also a source of various bioactive compounds. Herein we have leveraged the structural attributes of several natural products in building a library of architecturally diverse chiral molecules by harnessing R-tryptophan as the chiral auxiliary. It is converted to its corresponding methyl ester 1 which in turn provided a bevy of 1-aryl-tetrahydro-β-carbolines 2a-d, which were then converted to chiral compounds via a diversity oriented synthetic strategy (DOS)...
October 19, 2017: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/29047404/structural-and-functional-characterization-of-the-divergent-entamoeba-src-using-src-inhibitor-1
#10
Luilli López-Contreras, Verónica Ivonne Hernández-Ramírez, Mayra Herrera-Martínez, Sarita Montaño, Luis Alejandro Constantino-Jonapa, Bibiana Chávez-Munguía, Patricia Talamás-Rohana
BACKGROUND: The abundant number of kinases that Entamoeba histolytica possesses allows us to assume that the regulation of cellular functions by phosphorylation-dephosphorylation processes is very important. However, the kinases responsible for the phosphorylation in Entamoeba spp. vary in the structure of their domains and, therefore, could be responsible for the unusual biological characteristics of this parasite. In higher eukaryotes, Src kinases share conserved structural domains and are very important in the regulation of the actin cytoskeleton...
October 18, 2017: Parasites & Vectors
https://www.readbyqxmd.com/read/29047329/genome-sequencing-of-39-akkermansia-muciniphila-isolates-reveals-its-population-structure-genomic-and-functional-diverisity-and-global-distribution-in-mammalian-gut-microbiotas
#11
Xianfeng Guo, Shenghui Li, Jiachun Zhang, Feifan Wu, Xiangchun Li, Dan Wu, Min Zhang, Zihao Ou, Zhuye Jie, Qiulong Yan, Peng Li, Jiangfeng Yi, Yongzheng Peng
BACKGROUND: Akkermansia muciniphila is one of the most dominant bacteria that resides on the mucus layer of intestinal tract and plays key role in human health, however, little is known about its genomic content. RESULTS: Herein, we for the first time characterized the genomic architecture of A. muciniphila based on whole-genome sequencing, assembling, and annotating of 39 isolates derived from human and mouse feces. We revealed a flexible open pangenome of A. muciniphila currently consisting of 5644 unique proteins...
October 18, 2017: BMC Genomics
https://www.readbyqxmd.com/read/29047226/babies-in-boxes-and-the-missing-links-on-safe-sleep-human-evolution-and-cultural-revolution
#12
REVIEW
Melissa Bartick, Cecília Tomori, Helen L Ball
Concerns about bedsharing as a risk for sudden infant death syndrome and other forms of sleep-associated infant death have gained prominence as a public health issue. Cardboard "baby boxes" are increasingly promoted to prevent infant death through separate sleep, despite no proof of efficacy. However, baby boxes disrupt "breastsleeping" (breastfeeding with co-sleeping) and may undermine breastfeeding. Recommendations enforcing separate sleep are based on 20th century Euro-American social norms for solitary infant sleep and scheduled feedings via bottles of cow's milk-based formula, in contrast to breastsleeping, an evolutionary adaptation facilitating the survival of mammalian infants for millennia...
October 18, 2017: Maternal & Child Nutrition
https://www.readbyqxmd.com/read/29047041/a-profound-computational-study-to-prioritize-the-disease-causing-mutations-in-prps1-gene
#13
Ashish Kumar Agrahari, P Sneha, C George Priya Doss, R Siva, Hatem Zayed
Charcot-Marie-Tooth disease (CMT) is one of the most commonly inherited congenital neurological disorders, affecting approximately 1 in 2500 in the US. About 80 genes were found to be in association with CMT. The phosphoribosyl pyrophosphate synthetase 1 (PRPS1) is an essential enzyme in the primary stage of de novo and salvage nucleotide synthesis. The mutations in the PRPS1 gene leads to X-linked Charcot-Marie-Tooth neuropathy type 5 (CMTX5), PRS super activity, Arts syndrome, X-linked deafness-1, breast cancer, and colorectal cancer...
October 18, 2017: Metabolic Brain Disease
https://www.readbyqxmd.com/read/29047000/latent-class-analysis-of-hiv-risk-behaviors-among-russian-women-at-risk-for-alcohol-exposed-pregnancies
#14
Som Bohora, Mark Chaffin, Alla Shaboltas, Barbara Bonner, Galina Isurina, Julia Batluk, David Bard, Larissa Tsvetkova, Larissa Skitnevskaya, Elena Volkova, Tatiana Balachova
The number of HIV cases attributed to heterosexual contact and the proportion of women among HIV positive individuals has increased worldwide. Russia is a country with the highest rates of newly diagnosed HIV infections in the region, and the infection spreads beyond traditional risk groups. While young women are affected disproportionately, knowledge of HIV risk behaviors in women in the general population remains limited. The objectives of this study were to identify patterns of behaviors that place women of childbearing age at high risk for HIV transmission and determine whether socio-demographic characteristics and alcohol use are predictive of the risk pattern...
October 19, 2017: AIDS and Behavior
https://www.readbyqxmd.com/read/29046989/epilepsy-and-psychiatric-comorbidities-drug-selection
#15
REVIEW
Marco Mula
Purpose of review The pharmacological treatment of patients with epilepsy and psychiatric comorbidities may sometimes represent a therapeutic challenge. This review is focused on the pharmacological management of patients with epilepsy and psychiatric problems in terms of rationalization of the antiepileptic drug (AED) treatment and the pharmacological management of the most clinically relevant psychiatric comorbidities, namely mood and anxiety disorders, psychoses, and attention deficit hyperactivity disorder (ADHD)...
October 19, 2017: Current Treatment Options in Neurology
https://www.readbyqxmd.com/read/29046967/what-do-docking-and-qsar-tell-us-about-the-design-of-hiv-1-reverse-transcriptase-nonnucleoside-inhibitors
#16
Agata Paneth, Wojciech Płonka, Piotr Paneth
Despite vigorous studies, effective nonnucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) are still in demand, not only due to toxicity and detrimental side effects of currently used drugs but also because of the emergence of multidrug-resistant viral strains. In this contribution, we present results of docking of 47 inhibitors to 107 allosteric centers of HIV-1 reverse transcriptase. Based on the average binding scores, we have constructed QSAR equations to elucidate directions of further developments in the inhibitor design that come from this structural data...
October 19, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/29046823/functionalization-of-ti-40nb-implant-material-with-strontium-by-reactive-sputtering
#17
Markus Göttlicher, Marcus Rohnke, Yannik Moryson, Jürgen Thomas, Joachim Sann, Anja Lode, Matthias Schumacher, Romy Schmidt, Stefan Pilz, Annett Gebert, Thomas Gemming, Jürgen Janek
BACKGROUND: Surface functionalization of orthopedic implants with pharmaceutically active agents is a modern approach to enhance osseointegration in systemically altered bone. A local release of strontium, a verified bone building therapeutic agent, at the fracture site would diminish side effects, which could occur otherwise by oral administration. Strontium surface functionalization of specially designed titanium-niobium (Ti-40Nb) implant alloy would provide an advanced implant system that is mechanically adapted to altered bone with the ability to stimulate bone formation...
2017: Biomaterials Research
https://www.readbyqxmd.com/read/29046452/deep-sequencing-of-foot-and-mouth-disease-virus-reveals-rna-sequences-involved-in-genome-packaging
#18
Grace Logan, Joseph Newman, Caroline F Wright, Lidia Lasecka-Dykes, Daniel T Haydon, Eleanor M Cottam, Tobias J Tuthill
Non-enveloped viruses protect their genomes by packaging them into an outer shell or capsid of virus-encoded proteins. Packaging and capsid assembly in RNA viruses can involve interactions between capsid proteins and secondary structures in the viral genome as exemplified by the RNA bacteriophage MS2 and as proposed for other RNA viruses of plants, animals and human. In the picornavirus family of non-enveloped RNA viruses, the requirements for genome packaging remain poorly understood. Here we show a novel and simple approach to identify predicted RNA secondary structures involved in genome packaging in the picornavirus foot-and-mouth disease virus (FMDV)...
October 18, 2017: Journal of Virology
https://www.readbyqxmd.com/read/29046256/capping-effects-on-polymorphic-a%C3%AE-16-21-amyloids-depend-on-their-size-a-molecular-dynamics-simulation-study
#19
Myeongsang Lee, Hyun Joon Chang, Hyunsung Choi, Sungsoo Na
Understanding Aβ amyloid oligomers associated with neuro-degenerative diseases is needed due to their toxic characteristics and mediation of amyloid fibril growth. Depending on various physiological circumstances such as ionic strength, metal ion, and point-residue mutation, oligomeric amyloids exhibit polymorphic behavior and structural stabilities, i.e. showing different conformation and stabilities. Specifically, experimental and computational researchers have found that the capping modulates the physical and chemical properties of amyloids by preserving electrostatic energy interactions, which is one of the dominant factors for amyloid stability...
October 10, 2017: Biophysical Chemistry
https://www.readbyqxmd.com/read/29046238/1-3-5-triazines-a-promising-scaffold-for-anticancer-drugs-development
#20
REVIEW
Stella Cascioferro, Barbara Parrino, Virginia Span Ò, Anna Carbone, Alessandra Montalbano, Paola Barraja, Patrizia Diana, Girolamo Cirrincione
This review covering literature reports from the beginning of this century to 2016 describes the synthetic pathways, the antitumor activity, the structure-activity relationship and, whenever reported, the possible mechanism of action of 1,3,5-triazine derivatives as well as of their hetero-fused compounds. Many 1,3,5-triazine derivatives, both uncondensed and hetero-fused, have shown remarkable antitumor activities and some of them reached clinical development.
October 6, 2017: European Journal of Medicinal Chemistry
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