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https://www.readbyqxmd.com/read/28822273/ligand-binding-characterization-of-simulated-%C3%AE-adrenergic-like-octopamine-receptor-in-schistocerca-gregaria-via-progressive-structure-simulation
#1
Hui-Meng Lu, Xiao-Li Lu, Jia-Hui Zhai, Ren-Bin Zhou, Yan-Li Qin, Jing-Di Li, Chen-Yan Zhang, Jian-Yu Shi
It is important to design insecticides having both low drug resistance and less undesirable toxicity for desert locust control. Specific GPCRs of Schistocerca gregaria, especially β-adrenergic-like octopamine receptor (SgOctβR), can be considered as its potential effective insecticide targets. However, either the unavailability of SgOctβR's structure or the inadequate capability of its sequence lead the development of insecticide for Schistocerca gregaria meets its plateau. To relax this difficulty, this paper develops a promising progressive structure simulation from SgOctβR's sequence, to its predicted structure of SgOctβR in vacuum, to its conformation as well as its complex with endogenous ligand octopamine in a solvent-membrane system...
July 27, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28822169/-effect-factors-and-mechanisms-of-borneol-s-bidirectional-regulation-on-blood-brain-barrier-permeability
#2
Hong-Jin Wang, Jun-Jie Wu, Qiang Xue, Ji-Fen Zhang, Xiao-Yu Xu
In recent twenty years, there are a lot of studies about the effect of borneol on permeability of blood-brain barrier(BBB); however, it isDODOrt of regular conclusions of effect factors and in-depth analysis of functional mechanisms. The current researching data were collected and analyzed in this paper for illuminating the effect factors and mechanisms of borneol on permeability of BBB.The following conclusions were obtained: five factors about borneol influencing the permeability of BBB. First, opticity activity of borneol had no significant effect on action effects...
June 2017: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28822076/studies-of-the-benzopyran-class-of-selective-cox-2-inhibitors-using-3d-qsar-and-molecular-docking
#3
Dharmendra K Yadav, Saloni, Praveen Sharma, Sanjeev Misra, Harpreet Singh, Ricardo L Mancera, Kang Kim, Cheongyun Jang, Mi-Hyun Kim, Horacio Pérez-Sánchez, Eun Ha Choi, Surendra Kumar
The Gaussian-based 3D-QSAR studies for 58 selective COX-2 (cyclooxygenase-2) inhibitors belonging to benzopyran chemical class were performed. Partial least squares analysis produced statistically significant model with (R training(2)  = 0.866) and predictability (Q training(2)  = 0.66, Q test(2)  = 0.846). The 3D-QSAR model includes steric, electrostatic, hydrophobic, and hydrogen bond acceptor field indicators, whereas the potential field contributions indicate that the steric and hydrophobic features of the molecules play an important role in governing their biological activity...
August 18, 2017: Archives of Pharmacal Research
https://www.readbyqxmd.com/read/28822069/characterization-of-ofloxacin-interaction-with-mutated-a91v-quinolone-resistance-determining-region-of-dna-gyrase-in-mycobacterium-leprae-through-computational-simulation
#4
J Nisha, V Shanthi
Mycobacterium leprae, the causal agent of leprosy is non-cultivable in vitro. Thus, the assessment of antibiotic activity against Mycobacterium leprae depends primarily upon the time-consuming mouse footpad system. The GyrA protein of Mycobacterium leprae is the target of the antimycobacterial drug, Ofloxacin. In recent times, the GyrA mutation (A91V) has been found to be resistant to Ofloxacin. This phenomenon has necessitated the development of new, long-acting antimycobacterial compounds. The underlying mechanism of drug resistance is not completely known...
August 18, 2017: Cell Biochemistry and Biophysics
https://www.readbyqxmd.com/read/28821997/evidence-of-multiple-mediating-pathways-in-associations-between-constructs-of-stigma-and-self-reported-suicide-attempts-in-a-cross-sectional-study-of-gay-and-bisexual-men
#5
Travis Salway, Dionne Gesink, Selahadin Ibrahim, Olivier Ferlatte, Anne E Rhodes, David J Brennan, Rick Marchand, Terry Trussler
Gay and bisexual men (GBM) are more likely to attempt suicide than heterosexual men. This disparity is commonly interpreted using minority stress theory; however, specific pathways from antigay stigma to suicidal behavior are poorly understood. We aimed to estimate associations between multiple constructs of stigma and suicide attempts among adult GBM, and to measure the proportion of these associations mediated by distinct suicide risk factors, thus identifying proximal points of intervention. Data were drawn from a Canadian community-based survey of adult GBM...
August 18, 2017: Archives of Sexual Behavior
https://www.readbyqxmd.com/read/28821810/extracting-intercellular-signaling-network-of-cancer-tissues-using-ligand-receptor-expression-patterns-from-whole-tumor-and-single-cell-transcriptomes
#6
Joseph X Zhou, Roberto Taramelli, Edoardo Pedrini, Theo Knijnenburg, Sui Huang
Many behaviors of cancer, such as progression, metastasis and drug resistance etc., cannot be fully understood by genetic mutations or intracellular signaling alone. Instead, they are emergent properties of the cell community which forms a tumor. Studies of tumor heterogeneity reveal that many cancer behaviors critically depend on intercellular communication between cancer cells themselves and between cancer-stromal cells by secreted signaling molecules (ligands) and their cognate receptors. We analyzed public cancer transcriptome database for changes in cell-cell interactions as the characteristic of malignancy...
August 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28821621/protein-kinase-g-confers-survival-advantage-to-mycobacterium-tuberculosis-during-latency-like-conditions
#7
Mehak Zahoor Khan, Ashima Bhaskar, Sandeep Upadhyay, Pooja Kumari, Raju S Rajmani, Preeti Jain, Amit Singh, Dhiraj Kumar, Neel Sarovar Bhavesh, Vinay Kumar Nandicoori
Protein Kinase G (PknG), a thioredoxin-fold containing eukaryotic like serine/threonine protein kinase (STPK), is a virulence factor in the Mycobacterium tuberculosis, required for inhibition of phago-lysosomal fusion. Here, we unravelled novel functional facets of PknG during latency like conditions. We find that PknG mediates persistence under stressful conditions like hypoxia and abets drug tolerance. PknG mutant displayed minimal growth in nutrient limiting conditions suggesting its role in modulating cellular metabolism...
August 18, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28821436/carbon-quantum-dot-tailored-calcium-alginate-hydrogel-for-ph-responsive-controlled-delivery-of-vancomycin
#8
Niladri Sarkar, Gyanaranjan Sahoo, Rashmita Das, Gyanaranjan Prusty, Sarat K Swain
Herein, we demonstrate the preparation of highly luminescent carbon quantum dots (CQDs) from Aloe vera leaf gel; in just 2h at 250°C through carbonization pathway. The prepared CQDs are structurally characterized with high resolution transmission electron microscopy (HRTEM), hydrodynamic diameter and surface polarity, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), Raman, UV-visible absorption spectrophotometry and fluorescence spectroscopy. The functional carbon nanoparticles are observed as non-cytotoxic materials...
August 15, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28821164/cape-gooseberry-physalis-peruviana-juice-as-a-modulator-agent-for-hepatocellular-carcinoma-linked-apoptosis-and-cell-cycle-arrest
#9
Hanaa A Hassan, Hanaa M Serag, Makwan S Qadir, Mohamed Fawzy Ramadan
BACKGROUND: Cape gooseberry (Physalis peruviana) fruit is highly nutritious with high content of health-promoting compounds including minerals, phenolic compounds, as well as vitamins A and C. Physalis peruviana fruits were used as mutagenic, antispasmodic, anticoagulant, and antileucemis agents. OBJECTIVE: The objective of the present work was to study the role of cape gooseberry juice (CG) as a natural modulator agent for adverse aspects associated with hepatocellular carcinoma (HCC)...
August 14, 2017: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/28821095/an-o-acetyl-glucomannan-from-the-rhizomes-of-curculigo-orchioides-structural-characterization-and-anti-osteoporosis-activity-in-vitro
#10
Xueqian Wang, Mengliu Zhang, Dawei Zhang, Shumei Wang, Chunyan Yan
Osteoporosis is characterized by a reduction in bone mass and bone mineral density, which weakens the bone. Due to the side effects associated with drugs that are currently used to treat this disease, an increasing number of studies have focused on the research of effective ingredients derived from natural products. In particular, polysaccharides extracted from Chinese herbal medicines have received increasing attention. In this study, we isolated a homogeneous polysaccharide (COP90-1) from the dried rhizomes of Curculigo orchioides, a famous traditional Chinese medicine that is widely used in China, and determined its structure using the combined methods of chemical and spectral analyses...
October 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28821041/regulation-of-structure-rheological-and-surface-properties-of-chitin-nanocrystal-dispersions
#11
M A Torlopov, I S Martakov, V I Mikhaylov, N V Tsvetkov, P V Krivoshapkin
The hydrosols of chitin nanocrystals (ChN) are promising as modifiers of properties, drug delivery systems, and media. The purpose of this work is to clarify the mechanisms for regulating processes of stability and structure formation occurring in the ChN hydrosols under the influence of varying ionic strength. ChN were isolated from the crab shell; ChN hydrosols are obtained with different concentrations of the dispersed phase. The structure and morphology of the particles was studied by atomic force microscopy and X-ray diffraction...
October 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28820570/engineering-of-micro-to-nano-structured-3d-printed-drug-releasing-titanium-implants-for-enhanced-osseointegration-and-localized-delivery-of-anticancer-drugs
#12
Shaheer Maher, Gagandeep Kaur, Luis Lima-Marques, Andreas Evdokiou, Dusan Losic
Primary and secondary bone cancers are major causes of pathological bone fractures and their treatment through implant fixation and conventional chemotherapy has many limitations. These implants may suffer from poor osseointegration and their rejection is causing repeated surgery, patient's suffering and extensive expenses. On the other hand, there are severe systemic adverse effects of toxic chemotherapeutics administrated using conventional drug delivery. In this paper to address these two problems we present new type of localized drug-releasing titanium implants with enhanced implants' bio-integration and drug release capabilities that could provide high concentration of toxic anticancer drugs locally to treat bone cancers...
August 18, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28820533/actinomycetes-still-a-source-of-novel-antibiotics
#13
REVIEW
Olga Genilloud
Covering: 2006 to 2017Actinomycetes have been, for decades, one of the most important sources for the discovery of new antibiotics with an important number of drugs and analogs successfully introduced in the market and still used today in clinical practice. The intensive antibacterial discovery effort that generated the large number of highly potent broad-spectrum antibiotics, has seen a dramatic decline in the large pharma industry in the last two decades resulting in a lack of new classes of antibiotics with novel mechanisms of action reaching the clinic...
August 18, 2017: Natural Product Reports
https://www.readbyqxmd.com/read/28820497/anesthetic-agents-of-plant-origin-a-review-of-phytochemicals-with-anesthetic-activity
#14
REVIEW
Hironori Tsuchiya
The majority of currently used anesthetic agents are derived from or associated with natural products, especially plants, as evidenced by cocaine that was isolated from coca (Erythroxylum coca, Erythroxylaceae) and became a prototype of modern local anesthetics and by thymol and eugenol contained in thyme (Thymus vulgaris, Lamiaceae) and clove (Syzygium aromaticum, Myrtaceae), respectively, both of which are structurally and mechanistically similar to intravenous phenolic anesthetics. This paper reviews different classes of phytochemicals with the anesthetic activity and their characteristic molecular structures that could be lead compounds for anesthetics and anesthesia-related drugs...
August 18, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28820488/phase-behaviour-and-miscibility-studies-of-collagen-silk-fibroin-macromolecular-system-in-dilute-solutions-and-solid-state
#15
Ima Ghaeli, Mariana A de Moraes, Marisa M Beppu, Katarzyna Lewandowska, Alina Sionkowska, Frederico Ferreira-da-Silva, Maria P Ferraz, Fernando J Monteiro
Miscibility is an important issue in biopolymer blends for analysis of the behavior of polymer pairs through the detection of phase separation and improvement of the mechanical and physical properties of the blend. This study presents the formulation of a stable and one-phase mixture of collagen and regenerated silk fibroin (RSF), with the highest miscibility ratio between these two macromolecules, through inducing electrostatic interactions, using salt ions. For this aim, a ternary phase diagram was experimentally built for the mixtures, based on observations of phase behavior of blend solutions with various ratios...
August 18, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28820390/small-molecule-inhibitors-of-dna-pk-for-tumor-sensitization-to-anticancer-therapy
#16
M Pospisilova, M Seifrtova, M Rezacova
The most sensitive cell structure - a DNA molecule, is the common target of cancer therapy. DNA damage response (controlled by enzymes from the phosphatidylinositol 3-kinase-related kinases family - PIKK) presents many encouraging targets for improving both conventional cytotoxic anticancer therapy and individualized monotherapy. DNA-dependent protein kinase (DNA-PK) is a member of the PIKK superfamily and plays an important role in the detection and repair of DNA double-strand breaks via the non-homologous end-joining pathway...
June 2017: Journal of Physiology and Pharmacology: An Official Journal of the Polish Physiological Society
https://www.readbyqxmd.com/read/28820269/reaction-phenotyping-to-assess-victim-drug-drug-interaction-risks
#17
Li Di
Reaction phenotyping provides critical information regarding the fraction metabolized (fm) of drug candidates. It has become increasingly important in drug discovery and development as it can be used to assess victim drug-drug interaction potential, guide structural modification to reduce fm, inform clinical study design, predict individual variability in pharmacokinetics, and evaluate the impact of genetic polymorphisms. Areas covered: The currently available in vitro and in vivo methods for reaction phenotyping are summarized along with their advantages, limitations and timings for application during the different stages of drug discovery and development...
August 18, 2017: Expert Opinion on Drug Discovery
https://www.readbyqxmd.com/read/28820072/structural-design-and-physicochemical-foundations-of-hydrogels-for-biomedical-and-pharmaceutical-applications
#18
Qingyong Li, Wen Li, Jie Xu, Zhengxiang Ning, Jiaoyan Ren, Wenzhen Liao
Biomedical research, known as medical research, is conducive to support and promote the development of knowledge in the field of medicine. Hydrogels have been extensively used in many biomedical fields due to theirs highly absorbent and flexible properties. The smart hydrogels, especially, can respond to a broad range of external stimuli such as temperature, pH value, light, electric and magnetic fields. With excellent biocompatibility, tunable rheology, mechanical properties, porosity, and hydrated molecular structure, hydrogels are considered as promising candidate for simulating local tissue microenvironment...
August 17, 2017: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/28819560/a-novel-peptide-blocking-cancer-cell-invasion-by-structure-based-drug-design
#19
Yuki Yamada, Seiji Kanayama, Fuminori Ito, Noriyuki Kurita, Hiroshi Kobayashi
The receptor for the urokinase-type plasminogen activator (uPA), uPAR, facilitates tumor cell invasion and metastasis by focusing on several ligands, including uPA, integrins and vitronectin. With computational prediction algorithms and structure-based drug design, we identified peptides containing the Gly-Lys-Gly-Glu-Gly-Glu-Gly-Lys-Gly sequence (peptide H1), which strongly interacts with uPAR. The aim of the present study was to investigate the effect of allosteric inhibition at the uPAR interface using a novel synthetic peptide and its function on ovarian cancer cell invasion...
September 2017: Biomedical Reports
https://www.readbyqxmd.com/read/28819454/a-novel-mpeg-pdlla-pll-copolymer-for-docetaxel-delivery-in-breast-cancer-therapy
#20
Liwei Tan, Jinrong Peng, Qian Zhao, Lan Zhang, Xichuan Tang, Lijuan Chen, Minyi Lei, Zhiyong Qian
Satisfactory drug loading capacity and stability are the two main factors that determine the anti-cancer performance. In general, the stability of the micelles is reduced when the drug loading (DL) is increased. Therefore, it was a challenge to have high drug loading capacity and good stability. In this study, we introduced a hydrophilic poly (L-Lysine) (PLL) segment with different molecular-weights into the monomethoxy poly (ethylene glycol)-poly (D, L-lactide) (MPEG-PDLLA) block copolymer to obtain a series of novel triblock MPEG-PDLLA-PLL copolymers...
2017: Theranostics
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