Ligand-based pharmacophore modeling and virtual screening for the discovery of novel 17β-hydroxysteroid dehydrogenase 2 inhibitors

scientific article

Ligand-based pharmacophore modeling and virtual screening for the discovery of novel 17β-hydroxysteroid dehydrogenase 2 inhibitors is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1021/JM5004914
P932PMC publication ID4111740
P698PubMed publication ID24960438
P5875ResearchGate publication ID263395987

P50authorDaniela SchusterQ37376677
P2093author name stringAnna Vuorinen
Alex Odermatt
Fabio Bachmann
Ulrich J Griesser
Arne Meyer
Roger Engeli
P2860cites workLong term hormone therapy for perimenopausal and postmenopausal womenQ24201974
Male pseudohermaphroditism caused by mutations of testicular 17 beta-hydroxysteroid dehydrogenase 3Q24318647
Expression cloning and characterization of human 17 beta-hydroxysteroid dehydrogenase type 2, a microsomal enzyme possessing 20 alpha-hydroxysteroid dehydrogenase activityQ24321936
The Protein Data BankQ24515306
European guidance for the diagnosis and management of osteoporosis in postmenopausal womenQ24612411
Discovery of N-(3-((7H-purin-6-yl)thio)-4-hydroxynaphthalen-1-yl)-sulfonamide derivatives as novel protein kinase and angiogenesis inhibitors for the treatment of cancer: Synthesis and biological evaluation. Part III.Q39033192
Structural optimization of 2,5-thiophene amides as highly potent and selective 17β-hydroxysteroid dehydrogenase type 2 inhibitors for the treatment of osteoporosisQ39245972
4,5-Disubstituted cis-pyrrolidinones as inhibitors of type II 17beta-hydroxysteroid dehydrogenase. Part 3. Identification of lead candidateQ40261817
Estrogen and testosterone use different cellular pathways to inhibit osteoclastogenesis and bone resorptionQ40350036
Inhibition of type 2 17beta-hydroxysteroid dehydrogenase by estradiol derivatives bearing a lactone on the D-ring: structure-activity relationshipsQ40541359
Estradiol formation by human osteoblasts via multiple pathways: relation with osteoblast functionQ40921086
Osteoporosis. Definition and clinical presentationQ41683513
Novel estrone mimetics with high 17beta-HSD1 inhibitory activityQ43088431
Differential expression of 17beta-hydroxysteroid dehydrogenase isozyme genes in prostate cancer and noncancer tissuesQ44146025
Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2.Q44683619
Human 17beta-hydroxysteroid dehydrogenase type 2 messenger ribonucleic acid expression and localization in term placenta and in endometrium during the menstrual cycle.Q50896417
Mouse 17 beta-hydroxysteroid dehydrogenase type 2 mRNA is predominantly expressed in hepatocytes and in surface epithelial cells of the gastrointestinal and urinary tracts.Q50901047
Characterization of molecular and catalytic properties of intact and truncated human 17beta-hydroxysteroid dehydrogenase type 2 enzymes: intracellular localization of the wild-type enzyme in the endoplasmic reticulum.Q52571232
Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening.Q52607792
Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998)Q54260077
Characterization of 17beta-hydroxysteroid dehydrogenase isoenzyme expression in benign and malignant human prostateQ71019268
17Beta-hydroxysteroid dehydrogenase types 1 and 2 in human placenta: an immunohistochemical study with correlation to placental developmentQ77398383
17β-HSD2 inhibitors for the treatment of osteoporosis: Identification of a promising scaffoldQ83144562
Synthesis and biological evaluation of phenyl substituted 1H-1,2,4-triazoles as non-steroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 2Q83987365
Medium- and short-chain dehydrogenase/reductase gene and protein families : the SDR superfamily: functional and structural diversity within a family of metabolic and regulatory enzymesQ24642281
Binary and ternary crystal structure analyses of a novel inhibitor with 17beta-HSD type 1: a lead compound for breast cancer therapyQ27658290
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settingsQ27861111
17Beta-hydroxysteroid dehydrogenases in human bone cellsQ28286213
The molecular biology of androgenic 17 beta-hydroxysteroid dehydrogenasesQ28294591
The key role of 17 beta-hydroxysteroid dehydrogenases in sex steroid biologyQ28303450
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassaysQ29615588
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural DatabaseQ30494222
Conformer generation with OMEGA: learning from the data set and the analysis of failuresQ30574063
Effect of 17beta-hydroxysteroid dehydrogenase type 2 inhibitor on bone strength in ovariectomized cynomolgus monkeys.Q30847970
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filtersQ31143138
A specific mechanism of nonspecific inhibitionQ31166009
Sex steroids and boneQ31817124
E-ring modified steroids as novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1.Q33222654
Modification of estrone at the 6, 16, and 17 positions: novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1.Q33233997
Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound librariesQ33340787
Synthesis and biological evaluation of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) inhibitors based on a thieno[2,3-d]pyrimidin-4(3H)-one coreQ33510222
The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.Q33518126
Hypertension in mice lacking 11beta-hydroxysteroid dehydrogenase type 2.Q33843488
Inhibition of 11 beta-hydroxysteroid dehydrogenase type 2 by dithiocarbamatesQ33967606
Triazole ring-opening leads to the discovery of potent nonsteroidal 17β-hydroxysteroid dehydrogenase type 2 inhibitorsQ34061469
A unitary model for involutional osteoporosis: estrogen deficiency causes both type I and type II osteoporosis in postmenopausal women and contributes to bone loss in aging men.Q34470260
Efficient overlay of small organic molecules using 3D pharmacophoresQ34575180
Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in EthnopharmacologyQ36087257
KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics LibrariesQ36088906
Pharmacophore Model Refinement for 11β-Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations.Q36093176
Sex steroids and bone health status in men.Q36369307
Osteoporosis: a still increasing prevalenceQ36385297
SDR-type human hydroxysteroid dehydrogenases involved in steroid hormone activationQ36711822
Current and emerging pharmacologic therapies for the management of postmenopausal osteoporosisQ37621534
Pharmacophore based drug design approach as a practical process in drug discoveryQ37725042
Inhibitors of 11β-hydroxysteroid dehydrogenase type 1 in antidiabetic therapyQ37864207
Tissue-specific modulation of mineralocorticoid receptor function by 11β-hydroxysteroid dehydrogenases: an overviewQ37912407
P433issue14
P407language of work or nameEnglishQ1860
P921main subjectvirtual screeningQ4112105
P304page(s)5995-6007
P577publication date2014-07-10
P1433published inJournal of Medicinal ChemistryQ900316
P1476titleLigand-based pharmacophore modeling and virtual screening for the discovery of novel 17β-hydroxysteroid dehydrogenase 2 inhibitors
P478volume57

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cites work (P2860)
Q41195167An Ab Initio Method for Designing Multi-Target Specific Pharmacophores using Complementary Interaction Field of Aspartic Proteases
Q45953663Combinatorial In Silico Strategy towards Identifying Potential Hotspots during Inhibition of Structurally Identical HDAC1 and HDAC2 Enzymes for Effective Chemotherapy against Neurological Disorders.
Q35732424Discovery of new [Formula: see text] proteasome inhibitors using a knowledge-based computational screening approach
Q30959752Enrichment assessment of multiple virtual screening strategies for Toll-like receptor 8 agonists based on a maximal unbiased benchmarking data set.
Q36263268Inhibition of 11β-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole.
Q41660311Interference of Paraben Compounds with Estrogen Metabolism by Inhibition of 17β-Hydroxysteroid Dehydrogenases
Q35476224Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
Q36268073Novel 11β-hydroxysteroid dehydrogenase 1 inhibitors reduce cortisol levels in keratinocytes and improve dermal collagen content in human ex vivo skin after exposure to cortisone and UV
Q90729095Osteoporosis: Mechanism, Molecular Target, and Current Status on Drug Development
Q34460371PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS.
Q26772046Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases
Q90430431Pharmmaker: Pharmacophore modeling and hit identification based on druggability simulations
Q30847424Potential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17β-Hydroxysteroid Dehydrogenase Type 2.
Q50960965Structural insight into Mycobacterium tuberculosis maltosyl transferase inhibitors: pharmacophore-based virtual screening, docking, and molecular dynamics simulations.
Q34542053Structure-based discovery of potentially active semiochemicals for Cydia pomonella (L.).
Q34487793Type 2 17-β hydroxysteroid dehydrogenase as a novel target for the treatment of osteoporosis
Q36305610Virtual screening applications in short-chain dehydrogenase/reductase research.

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