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https://www.readbyqxmd.com/read/28100083/%C3%AE-glucosidase-inhibitory-activity-and-cytotoxic-effects-of-some-cyclic-urea-and-carbamate-derivatives
#1
Jelena B Popović-Djordjević, Ivana I Jevtić, Nadja Dj Grozdanić, Sandra B Šegan, Mario V Zlatović, Milovan D Ivanović, Tatjana P Stanojković
The inhibitory activities of selected cyclic urea and carbamate derivatives (1-13) toward α-glucosidase (α-Gls) in in vitro assay were examined in this study. All examined compounds showed higher inhibitory activity (IC50) against α-Gls compared to standard antidiabetic drug acarbose. The most potent was benzyl (3,4,5-trimethoxyphenyl)carbamate (12) with IC50 = 49.85 ± 0.10 µM. In vitro cytotoxicity of the investigated compounds was tested on three human cancer cell lines HeLa, A549 and MDA-MB-453 using MTT assay...
December 2017: Journal of Enzyme Inhibition and Medicinal Chemistry
https://www.readbyqxmd.com/read/28094550/pharmacophore-modelling-atom-based-3d-qsar-generation-and-virtual-screening-of-molecules-projected-for-mpges-1-inhibitory-activity
#2
S Misra, M Saini, H Ojha, D Sharma, K Sharma
COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targeting the enzyme and displaying anticancer activity. In the present study, we have deployed both ligand and structure-based drug design approaches to hunt novel drug-like candidates as mPGES-1 inhibitors...
January 17, 2017: SAR and QSAR in Environmental Research
https://www.readbyqxmd.com/read/28094535/comparing-the-coral-and-random-forest-approaches-for-modelling-the-in-vitro-cytotoxicity-of-silica-nanomaterials
#3
Antonio Cassano, Richard L Marchese Robinson, Anna Palczewska, Tomasz Puzyn, Agnieszka Gajewicz, Lang Tran, Serena Manganelli, Mark T D Cronin
Nanotechnology is one of the most important technological developments of the 21st century. In silico methods to predict toxicity, such as quantitative structure-activity relationships (QSARs), promote the safe-by-design approach for the development of new materials, including nanomaterials. In this study, a set of cytotoxicity experimental data corresponding to 19 data points for silica nanomaterials were investigated, to compare the widely employed CORAL and Random Forest approaches in terms of their usefulness for developing so-called 'nano-QSAR' models...
December 2016: Alternatives to Laboratory Animals: ATLA
https://www.readbyqxmd.com/read/28092830/trpv1-antagonism-by-piperazinyl-aryl-compounds-a-topomer-comfa-study-and-its-use-in-virtual-screening-for-identification-of-novel-antagonists
#4
Rajendra Kristam, Shashidhar N Rao, Anne Sudha D'Cruz, Vijayalakshmi Mahadevan, Vellarkad N Viswanadhan
Transient Receptor Potential Vanilloid, member 1 (TRPV1), is a non-selective cation channel belonging to the transient receptor potential (TRP) family of ion channels. It occurs in the peripheral and central nervous system, activated by a variety of exogenous and endogenous stimuli, thus playing a key role in transmission of pain. This has been a target for chronic pain since more than a decade and a number of antagonists that progressed into clinical trials have failed due to the unexpected side effect of core body temperature rise, thus halting progress in this field...
January 7, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28088023/a-novel-model-to-predict-gas-phase-hydroxyl-radical-oxidation-kinetics-of-polychlorinated-compounds
#5
Shuang Luo, Zongsu Wei, Richard Spinney, Zhihui Yang, Liyuan Chai, Ruiyang Xiao
In this study, a novel model based on aromatic meta-substituent grouping was presented to predict the second-order rate constants (k) for OH oxidation of PCBs in gas-phase. Since the oxidation kinetics are dependent on the chlorination degree and position, we hypothesized that it may be more accurate for k value prediction if we group PCB congeners based on substitution positions (i.e., ortho (o), meta (m), and para (p)). To test this hypothesis, we examined the correlation of polarizability (α), a quantum chemical based descriptor for k values, with an empirical Hammett constant (σ(+)) on each substitution position...
January 4, 2017: Chemosphere
https://www.readbyqxmd.com/read/28087422/nano-qsar-in-cell-biology-model-of-cell-viability-as-a-mathematical-function-of-available-eclectic-data
#6
Alla P Toropova, Andrey A Toropov
The prediction of biochemical endpoints is an important task of the modern medicinal chemistry, cell biology, and nanotechnology. Simplified molecular input-line entry system (SMILES) is a tool for representation of the molecular structure. In particular, SMILES can be used to build up the quantitative structure - property/activity relationships (QSPRs/QSARs). The QSPR/QSAR is a tool to predict an endpoint for a new substance, which has not been examined in experiment. Quasi-SMILES are representation of eclectic data related to an endpoint...
January 11, 2017: Journal of Theoretical Biology
https://www.readbyqxmd.com/read/28079286/design-synthesis-biological-evaluation-and-3d-qsar-analysis-of-podophyllotoxin-dioxazole-combination-as-tubulin-targeting-anticancer-agents
#7
Zi-Zhen Wang, Wen-Xue Sun, Xue Wang, Ya-Han Zhang, Han-Yue Qiu, Jin-Liang Qi, Yan-Jun Pang, Gui-Hua Lu, Xiao-Ming Wang, Fu-Gen Yu, Yong-Hua Yang
The advancement of cancer fighting drugs has never been a simple linear process. Those drugs design professionals begin to find inspiration from the nature after failing to find the ideal products by creative drugs design and high-throughput screening. To obtain new molecules for inhibiting tubulin, podophyllotoxin was adopted as the leading compound and 1,3,4-oxadiazole was brought in to the C-4 site of podophyllotoxin in this research. A series of seventeen podophyllotoxin derived esters have been achieved and then evaluated their antitumor activities against four different cancer cell lines: A549, MCF-7, HepG2 and HeLa...
January 12, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28078245/the-effects-of-cinnamaldehyde-and-eugenol-on-human-adipose-derived-mesenchymal-stem-cells-viability-growth-and-differentiation-a-cheminformatics-and-in-vitro-study
#8
Abdorrahim Absalan, Seyed Alireza Mesbah-Namin, Taki Tiraihi, Taher Taheri
OBJECTIVE: The aim of this study was to estimate the cheminformatics and qualitative structure-activity relationship (QSAR) of cinnamaldehyde and eugenol. The effects of cinnamaldehyde and eugenol on the viability, doubling time and adipogenic or osteogenic differentiations of human adipose-derived mesenchymal stem cells (hASCs) were also investigated. MATERIALS AND METHODS: QSAR and toxicity indices of cinnamaldehyde and eugenol were evaluated using cheminformatics tools including Toxtree and Toxicity Estimation Software Tool (T...
November 2016: Avicenna Journal of Phytomedicine
https://www.readbyqxmd.com/read/28071341/identification-of-novel-hits-as-highly-prospective-dual-agonists-for-mu-and-kappa-opioid-receptors-an-integrated-in-silico-approach
#9
Indrani Bera, Mrinal Vishwas Marathe, Pavan V Payghan, Nanda Ghoshal
Opioid agonists are used clinically for the treatment of acute and chronic pain, however, their clinical use is limited due to the presence of undesired side effects. Dual agonists, simultaneously targeting mu and kappa opioid receptors, show fewer side effects than that of selective agonists. In the present work, 2D- and 3D- Quantitative Structure Activity Relationship studies were performed on a series of aminomorphinan derivatives as dual agonists, using a wide range of descriptors. The aim of the study was to identify the structural requirements for the activity of these compounds towards mu and kappa opioid receptors and using the models, with best external predictability, for predicting the activities of new hits obtained from shape based virtual screening of drug like compounds from ZINC database...
January 10, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28067167/6-benzothiazolyl-ureas-thioureas-and-guanidines-are-potent-inhibitors-of-abad-17%C3%AE-hsd10-and-potential-drugs-for-alzheimer-s-disease-treatment-design-synthesis-and-in-vitro-evaluation
#10
Ondrej Benek, Lukas Hroch, Laura Aitken, Rafael Dolezal, Patrick Guest, Marketa Benkova, Ondrej Soukup, Karel Musil, Kamil Kuca, Terry K Smith, Frank Gunn-Moore, Kamil Musilek
BACKGROUND: The mitochondrial enzyme amyloid beta-binding alcohol dehydrogenase (ABAD) also known as 17β-hydroxysteroid dehydrogenase type 10 (17β-HSD10) has been connected with the pathogenesis of Alzheimer's disease (AD). ABAD/ 17β-HSD10 is a binding site for the amyloid-beta peptide (Aβ) inside the mitochondrial matrix where it exacerbates Aβ toxicity. Interaction between these two proteins triggers a series of events leading to mitochondrial dysfunction as seen in AD. METHODS: As ABAD's enzymatic activity is required for mediating Aβ toxicity, its inhibition presents a promising strategy for AD treatment...
January 9, 2017: Medicinal Chemistry
https://www.readbyqxmd.com/read/28061508/structure-based-understanding-of-binding-affinity-and-mode-of-estrogen-receptor-%C3%AE-agonists-and-antagonists
#11
Sehan Lee, Mace G Barron
The flexible hydrophobic ligand binding pocket (LBP) of estrogen receptor α (ERα) allows the binding of a wide variety of endocrine disruptors. Upon ligand binding, the LBP reshapes around the contours of the ligand and stabilizes the complex by complementary hydrophobic interactions and specific hydrogen bonds with the ligand. Here we present a framework for quantitative analysis of the steric and electronic features of the human ERα-ligand complex using three dimensional (3D) protein-ligand interaction description combined with 3D-QSAR approach...
2017: PloS One
https://www.readbyqxmd.com/read/28059045/computational-screening-of-ccr5-inhibitors-as-potential-entry-inhibitor-microbicides-using-3d-qsar-studies-docking-and-molecular-dynamics-simulation
#12
Radhika Ramachandran, Muthusankar Aathi, D Durairaj Ruban, Shanmughavel Piramanyagam
BACKGROUND: The chemokine receptor CCR5 acts as a co-receptor for HIV binding and it is considered as an important target by CCR5 antagonists. Entry inhibitor based microbicides gain much importance nowadays as these drugs act at an early stage of HIV lifecycle and thus hinder the viral replication process in humans. The present study intends to identify a CCR5 antagonist which could be developed as a microbicide using computational approaches. METHOD: The pharmacophore modeling and 3D QSAR studies was used to identify CCR5 antagonists with enhanced antagonist activity...
January 6, 2017: Current HIV Research
https://www.readbyqxmd.com/read/28059043/natural-products-as-anticancerous-therapeutic-molecules-with-special-reference-to-enzymatic-targets-topoisomerase-cox-lox-and-aromatase
#13
Swati Singh, Manika Awasthi, Veda P Pandey, Upendra Dwivedi
Cancer, characterized by uncontrolled growth and proliferation of cells, is affecting millions of people every year and estimated as the second leading cause of death. Its successful treatment yet remains a challenge due to the lack of selectivity, toxicity and the development of multi-drug resistant cells to the currently available drugs. Plant derived natural products hold great promise for discovery and development of new pharmaceuticals against cancer as evident by the fact that out of 121 drugs prescribed for cancer treatment till date, 90 are derived from plant sources...
January 5, 2017: Current Protein & Peptide Science
https://www.readbyqxmd.com/read/28054952/computer-aided-drug-design-using-sesquiterpene-lactones-as-sources-of-new-structures-with-potential-activity-against-infectious-neglected-diseases
#14
REVIEW
Chonny Herrera Acevedo, Luciana Scotti, Mateus Feitosa Alves, Margareth De Fátima Formiga Melo Diniz, Marcus Tullius Scotti
This review presents an survey to the biological importance of sesquiterpene lactones (SLs) in the fight against four infectious neglected tropical diseases (NTDs)-leishmaniasis, schistosomiasis, Chagas disease, and sleeping sickness-as alternatives to the current chemotherapies that display several problems such as low effectiveness, resistance, and high toxicity. Several studies have demonstrated the great potential of some SLs as therapeutic agents for these NTDs and the relationship between the protozoal activities with their chemical structure...
January 3, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28052025/cytotoxic-lanostane-type-triterpenoids-from-the-fruiting-bodies-of-ganoderma-lucidum-and-their-structure-activity-relationships
#15
Shaodan Chen, Xiangmin Li, Tianqiao Yong, Zhanggen Wang, Jiyan Su, Chunwei Jiao, Yizhen Xie, Burton B Yang
We conducted a study of Ganoderma lucidum metabolites and isolated 35 lanostane-type triterpenoids, including 5 new ganoderols (1-5). By spectroscopy, we compared the structures of these compounds with known related compounds in this group. All of the isolated compounds were assayed for their effect against the human breast carcinoma cell line MDA-MB-231 and hepatocellular carcinoma cell line HepG2. Corresponding three-dimensional quantitative structure-activity relationship (3D-QSAR) models were built and analyzed using Discovery Studio...
December 28, 2016: Oncotarget
https://www.readbyqxmd.com/read/28049590/inhibitory-potential-of-flavonoids-on-ptdins-3-4-5-p3-binding-with-the-phosphoinositide-dependent-kinase-1-pleckstrin-homology-domain
#16
Yelin Kang, Bong-Gyu Kim, Sunghoon Kim, Youngshim Lee, Youngdae Yoon
Many membrane-associated proteins are involved in various signaling pathways, including the phosphoinositide 3-kinase (PI3K) pathway, which has key roles in diverse cellular processes. Disruption of the activities of these proteins is involved in the development of disease in humans, making these proteins promising targets for drug development. In most cases, the catalytic domain is targeted; however, it is also possible to target membrane associations in order to regulate protein activity. In this study, we established a novel method to study protein-lipid interactions and screened for flavonoid-derived antagonists of PtdIns(3,4,5)P3 binding with the phosphoinositide-dependent kinase 1 (PDK1) pleckstrin homology (PH) domain...
December 23, 2016: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28043074/comparative-qsar-studies-using-hqsar-comfa-and-comsia-methods-on-cyclic-sulfone-hydroxyethylamines-as-bace1-inhibitors
#17
Shuqun Zhang, Zichun Lin, Yinglan Pu, Yunqin Zhang, Li Zhang, Zhili Zuo
The inhibition of β-secretase (BACE1) is currently the main pharmacological strategy available for Alzheimer's disease (AD). 2D QSAR and 3D QSAR analysis on some cyclic sulfone hydroxyethylamines inhibitors against β-secretase (IC50: 0.002-2.75μM) were carried out using hologram QSAR (HQSAR), comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) methods. The best model based on the training set was generated with a HQSAR q(2) value of 0.693 and r(2) value of 0...
December 23, 2016: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28043073/a-comparative-qsar-analysis-and-molecular-docking-studies-of-phenyl-piperidine-derivatives-as-potent-dual-nk1r-antagonists-serotonin-transporter-sert-inhibitors
#18
Somayeh Zare, Masood Fereidoonnezhad, Davoud Afshar, Zahra Ramezani
Depression is a critical mood disorder that affects millions of patients. Available therapeutic antidepressant agents are associated with several undesirable side effects. Recently, it has been shown that Neurokinin 1 receptor (NK1R) antagonists can potentiate the antidepressant effects of serotonin-selective reuptake inhibitors (SSRIs). In this study, a series of phenyl piperidine derivatives as potent dual NK1R antagonists/serotonin transporter (SERT) inhibitors were applied to quantitative structure-activity relationship (QSAR) analysis...
December 23, 2016: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28042773/probing-into-the-molecular-requirements-for-antioxidant-activity-in-plant-phenolic-compounds-utilizing-a-combined-strategy-of-pca-and-ann
#19
Snezana Agatonovic-Kustrin, David William Morton, Petar Ristivojevic
This study investigates molecular structural requirements that are responsible for the antioxidant activity in phenolic compounds. Antioxidant activity was determined with a 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical assay. Principal component analysis (PCA) was used to classify phenolic antioxidants according to the key molecular features that contribute to their antioxidant activity. Artificial neutral networks (ANNs) was used to develop a predictive QSAR model. Both models agreed that structural characteristics of phenolic compounds responsible for the antioxidant activity include: (1) number and position of alcohol groups on the aromatic ring; (2) molecular size; (3) flexibility/bulkiness; and (4) water solubility...
January 2, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28040476/asp73-dependent-and-independent-regulation-of-the-affinity-of-ligands-for-human-histamine-h1-receptors-by-na
#20
Shigeru Hishinuma, Kiyoe Kosaka, Chizuru Akatsu, Yoshihiro Uesawa, Hiroyuki Fukui, Masaru Shoji
The affinity of ligands for G-protein-coupled receptors (GPCR) is allosterically regulated by Na(+) via a highly conserved aspartate residue (Asp(2.50)) in the second transmembrane domain of GPCRs. In the present study, we examined the Na(+)-mediated regulation of the affinity of ligands for Gq/11-protein-coupled human histamine H1 receptors in Chinese hamster ovary cells. The affinities of 3 agonists and 20 antihistamines were evaluated by their displacement curves against the binding of [(3)H]-mepyramine to membrane preparations in the presence or absence of 100 mM NaCl...
December 28, 2016: Biochemical Pharmacology
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