Search results for "Anti-inflammatory assay"

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Fishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues

2017

Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-activity relationship (SAR) of an original class of anti-inflammatory agents based on a polyaromatic pharmacophore structurally related to bisacodyl (BSL) drug used in therapeutic as laxative. We describe the potential of TOMOCOMD-CARDD methods to find out new anti-inflammatory drug-like agents from a diverse series of compounds using the total and local atom based bilinear indices as molecular descriptors. The models obtained were validated by biological studies, identifying BSL as the first anti-inflammatory lead-like using in silico repurposing from commercially available drugs. Several bi…

0301 basic medicineDrugBisacodylAnti-inflammatory databasemedia_common.quotation_subjectIn silico[CHIM.THER]Chemical Sciences/Medicinal Chemistry03 medical and health sciencesIn vivoMolecular descriptorDrug DiscoveryDiarylmethylpyridinesmedicine[CHIM.CRIS]Chemical Sciences/CristallographyBisacodylRepurposingComputingMilieux_MISCELLANEOUSmedia_commonAnti-inflammatory assayChemistry[CHIM.ORGA]Chemical Sciences/Organic chemistryGeneral MedicineCombinatorial chemistry[SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM]3. Good health030104 developmental biologyMechanism of actionAtom-based bilinear indicesmedicine.symptomPharmacophoreTOMOCOMD-CARDD SoftwareRepurposingmedicine.drug

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