0000000000207859

AUTHOR

Clotilde Ferroud

showing 3 related works from this author

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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Targeting the aryl hydrocarbon receptor with a novel set of triarylmethanes

2020

International audience; The aryl hydrocarbon receptor (AhR) is a chemical sensor upregulating the transcription of responsive genes associated with endocrine homeostasis, oxidative balance and diverse metabolic, immunological and inflammatory processes, which have raised the pharmacological interest on its modulation. Herein, a novel set of 32 unsymmetrical triarylmethane (TAM) class of structures has been synthesized, characterized and their AhR transcriptional activity evaluated using a cell-based assay. Eight of the assayed TAM compounds (14, 15, 18, 19, 21, 22, 25, 28) exhibited AhR agonism but none of them showed antagonist effects. TAMs bearing benzotrifluoride, naphthol or heteroarom…

Transcriptional ActivationAgonistmedicine.drug_classStereochemistryIn silicoCYP1A101 natural sciences03 medical and health scienceschemistry.chemical_compoundTriarylmethaneDrug DiscoverymedicineHumans[CHIM]Chemical SciencesMolecular Targeted TherapyTranscription factor030304 developmental biologyADMEPharmacologyIndole test0303 health sciencesbiology010405 organic chemistryChemistryOrganic ChemistryQuinolineHep G2 CellsGeneral MedicineDruglikenessAryl hydrocarbon receptor3. Good health0104 chemical sciencesMolecular Docking SimulationReceptors Aryl HydrocarbonAh receptorbiology.proteinTranscription factorMethaneAgonistic activityProtein Binding
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<strong>In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues</strong>

2018

In a recent article was 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.

Design synthesisComputer scienceIn silicomedicineComputational biologyBisacodylPharmacophoreRepurposingmedicine.drugBiological evaluationProceedings of MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition
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