Journal Title
Title of Journal: Med Chem Res
|
Abbravation: Medicinal Chemistry Research
|
|
|
|
|
|
|
|
Authors: Meimei Chen Xinmei Lai Xuemei Yang
Publish Date: 2013/09/24
Volume: 23, Issue: 4, Pages: 1878-1886
Abstract
Inhibition of cholesteryl ester transfer protein CETP is considered as a new therapy for treating coronary heart disease Recently a series of compounds with a 2arylbenzoxazole skeleton have been identified as potent CETP inhibitors however some of them can also be noninhibitors Therefore it is highly desirable to have models that can predict whether a compound interacts with CETP In this work a quantitative structure–activity relationship study was developed for modeling and classifying CETP inhibitory activity for a dataset of 84 2arylbenzoxazoles using diverse structural descriptors The stepwise linear discriminant analysis LDA method was then used to explore the best descriptors responsible for inhibitory activity The LDA and nonlinear support vector machine SVM method were employed to establish classification models These models were strictly validated using internal and external approaches The SVM model gave the prediction accuracy of 9265 on the training set and 8125 on the test set as well as that of the LDA model 8235 and 75 In addition petitjeanSC PEOE VSA NEG E nb and vsurf EWmin1 were found to have high correlation with the CETP inhibitory activity Overall the SVM model can act as a fast filter for designing new 2arylbenzoxazoles with better CETP inhibitory activity in future
Keywords:
.
|
Other Papers In This Journal:
- Synthesis and anti-inflammatory activity evaluation of novel 3-alkyl-6-(4 H -1,2,4-triazol-4-yl)-3,4-dihydro-2 H -benzo[ e ][1,3]oxazine derivatives
- Antimalarial and free radical scavenging activities of rhizomes of Polygonatum verticillatum supported by isolated metabolites
- Design, synthesis, and in vitro antimicrobial activities of novel azetidinyl-3-quinazolin-4-one hybrids
- Novel GABA-AT inhibitors: QSAR and docking based virtual screening of phenyl substituted β-phenyl ethylidene hydrazine analogues
- Synthesis and anticancer activity study of indolyl hydrazide–hydrazones
- Ulcerogenicity devoid novel non-steroidal anti-inflammatory agents (NSAIDS): syntheses, computational studies, and activity of 5-aryliden-2-imino-4-thiazolidinones
- Synthesis, characterization, and SAR studies of new (1 H -indol-3-yl)alkyl-3-(1 H -indol-3-yl)propanamide derivatives as possible antimicrobial and antitubercular agents
- Synthesis, characterization, and SAR studies of new (1 H -indol-3-yl)alkyl-3-(1 H -indol-3-yl)propanamide derivatives as possible antimicrobial and antitubercular agents
- Synthesis, characterization, and anticancer studies of S and N alkyl piperazine-substituted positional isomers of 1,2,4-triazole derivatives
- Expedient synthesis of some novel pregnane derivatives and their evaluation as anti-oxidant and anti-dyslipidemic agents
- Liquid chromatographic analysis of halofantrine from dosage form and its metal interaction studies
- Porphyrin interaction with the membrane: the use of membrane models to elicit the diverse partition in normal and neoplastic tissue
- 2D and 3D QSAR analyses to predict favorable substitution sites in anilino-monoindolylmaleimides acting as PKCβII selective inhibitors
- Synthesis and neuroprotective evaluation of ( E )-3,4-dihydroxystyryl p -substituted-phenethyl ketone derivatives against inflammatory and oxidative injury
- Synthesis of some novel triazoloquinazolines and triazinoquinazolines and their evaluation for anti-inflammatory activity
- Magnetic resonance assays of haloperidol in human serum albumin
- Synthesis of hydrophobic N -acylated isonicotinic acid hydrazide derivatives as potential enoyl–acyl carrier protein reductase (InhA) inhibitors
- Bioactive chemical constituents from the root of Clerodendrum phlomidis
- Synthesis of N -(3-picolyl)-based 1,3,2λ 5 -benzoxazaphosphinamides as potential 11β-HSD1 enzyme inhibitors
- An efficient anticancer histone deacetylase inhibitor and its analogues for human HDAC8
- Mannich base derivatives of 1,3,4-oxadiazole: synthesis and screening against Entamoeba histolytica
- Antimicrobial and cytotoxic evaluation of eugenol derivatives
- Synthesis and cytotoxic evaluation of 7-chloro-4-phenoxyquinolines with formyl, oxime and thiosemicarbazone scaffolds
- Novel metal complexes, their spectrophotometric and QSAR studies
- Novel derivatives of 5-amino-1-cyclopropyl-7-[(3 R ,5 S )3,5-dimethylpiperazine-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid: their synthesis, antimicrobial, antifungal, and urease inhibitory studies
- Synthesis of novel 4,6-diaryl-2-aminopyrimidines as potential antiplasmodial agents
- 2-(2′-Pyridyl) benzimidazole derivatives and their urease inhibitory activity
- Structure-based predictive model for some benzimidazole inhibitors of hepatitis C virus NS5B polymerase
- Synthesis, anti-inflammatory evaluation, and docking studies of some new thiazole derivatives
- Synthesis of novel 4-hydroxycoumarin derivatives: evaluation of antimicrobial, antioxidant activities and its molecular docking studies
- Synthesis and evaluation of some semicarbazone- and thiosemicarbazone-based cathepsin B inhibitors
- Pharmacophore modeling, virtual screening, and 3D-QSAR studies on a series of non-steroidal aromatase inhibitors
- Synthesis and antimalarial evaluation of novel pyridine quinoline hybrids
- In vitro and in silico exploration of IL-2 inhibition by small drug-like molecules
- Quantum chemical QSAR study of flavones and their radical-scavenging activity
- Synthesis and biological evaluation of novel pyrimidine-2(1 H )-ones/thiones as potent anti-inflammatory and anticancer agents
- Microwave-assisted synthesis of novel 4 H -chromene derivatives bearing 2-aryloxyquinoline and their antimicrobial activity assessment
- Indazole: a medicinally important heterocyclic moiety
- Effect of garlic and cabbage on healing of gastric ulcer in experimental rats
- Structure and toxicity of clozapine and olanzapine on agranulocytosis
- Comparative QSTR study of saturated alcohols based on topological, constitutional, geometrical, and getaway descriptors
- Synthesis and antihypertensive activity evaluation in spontaneously hypertensive rats of nitrendipine analogues
- Simultaneous determination of seven active ingredients in rat plasma by UPLC-MS/MS and application in pharmacokinetic studies after oral administration of scutellaria-coptis herb couple
- Green synthesis and biological evaluation of some new benzothiazolo [2,3- b ] quinazolin-1-ones as anticancer agents
- Analysis of the essential oil from the aerial parts of Psoralea pubescence (Miq.) Standl and its antibacterial activity
- Synthesis, toxicity and chemo-sensitization of HeLa cells to etoposide, of some 2-methyl amino acid ester-substituted-1,3-benzoxazines
- Three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis and molecular docking of ATP-competitive triazine analogs of human mTOR inhibitors
- Design and synthesis of new (bis)trifluoromethyl-promoted N -aryl biquinoline derivatives as antitubercular and antimicrobial agents
- Synthesis, characterization, and in vitro anti- Mycobacterium tuberculosis activity of terpene Schiff bases
- Phytochemical characterization and effect of Calendula officinalis , Hypericum perforatum , and Salvia officinalis infusions on obesity-associated cardiovascular risk
- Synthesis and in vitro antimicrobial evaluation of novel 2-amino-6-(phenylthio)-4-(2-(phenylthio)quinolin-3-yl)pyridine-3,5-dicarbonitriles
- Synthesis and cytotoxic evaluation of novel 2,3-di- O -alkyl derivatives of l -ascorbic acid
- Solvent- and catalyst-free synthesis of bis-adducts of 3-formylchromone as potential antimicrobial agents
- Synthesis of novel 2-(3′-aryl-sydnon-4′-ylidene)-5′-substituted-[1,3,4]-thiadiazolylamines and [1,3,4]-thiadiazol-2′-yl-3-oxo-[1,2,4]-triazoles as antimicrobial agents
- Molecular modeling design, synthesis, and anti-hyprglycemic evaluation of certain 5-(aryl-alkoxy-benzylidine)-imidazolidine-2,4-dione derivatives as potential PPARγ agonists
- Design, synthesis and neuraminidase inhibitory activity of N -(5-benzyl-4-( tert -butyl)thiazol-2-yl)benzamides
- Synthesis, characterization and in vitro hydrolysis studies of ester and amide prodrugs of dexibuprofen
- Transformations of naproxen into pyrazolecarboxamides: search for potent anti-inflammatory, analgesic and ulcerogenic agents
- Antituberculosis activity of hydrazones derived from 4-fluorobenzoic acid hydrazide
- Indolizine: a biologically active moiety
- Design, synthesis, and evaluation of the anticonvulsant and antidepressant activities of pyrido[2,3- d ]pyrimidine derivatives
- Synthesis and evaluation of novel benzene-ethanol bearing
1,2,4-triazole derivatives as potential antimicrobial agents
- Synthesis, anti-inflammatory activity, and QSAR study of some Schiff bases derived from 5-mercapto-3-(4′-pyridyl)-4 H -1,2,4-triazol-4-yl-thiosemicarbazide
|