0000000000207856

AUTHOR

Yovani Marrero Ponce

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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Atom-Based 2D Quadratic Indices in Drug Discovery of Novel Tyrosinase Inhibitors: Results ofIn Silico Studies Supported by Experimental Results

2007

Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TOMOCOMD-CARDD (acronym of TOpological MOlecular COMputer Design-Computer Aided “Rational” Drug Design) descriptors, molecular quadratic indices, and Linear Discriminant Analysis (LDA) as pattern recognition method. In this way, a database of 246 organic chemicals, reported as tyrosinase inhibitors having great structural variability, was analyzed and presented as a helpful tool, not only for theoretical chemists but also for other researchers in this area. In total, 12 LDA-based QSAR models were obtained, the first six with the non-stochastic total and local quadratic indices and the six rema…

Quantitative structure–activity relationshipVirtual screeningDrug discoveryChemistryIn silicoTyrosinaseOrganic ChemistryComputational biologyMatthews correlation coefficientLinear discriminant analysisCombinatorial chemistryComputer Science ApplicationsMolecular descriptorDrug DiscoveryQSAR & Combinatorial Science
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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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