Research Topics
| Yovani Marrero-PonceSummaryAffiliation: Central University of Las Villas Country: Cuba Publications
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Detail Information
Publications
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic moleculesYovani Marrero-Ponce
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Mol Divers 14:731-53. 2010..Finally, the approach described in this study appears to be a very promising structural invariant, useful not only for QSPR studies but also for similarity/diversity analysis and drug discovery protocols...- Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: the nitroindazolinone chemotypeYovani Marrero-Ponce
Institut Universitari de Ciència Molecular, Universitat de Valencia, Edifici d Instituts de Paterna, P O Box 22085, 46071 Valencia, Spain
Eur J Med Chem 46:5736-53. 2011.... - Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofsYovani Marrero-Ponce
Institut Universitari de Ciència Molecular, Universitat de Valencia, Edifici d Instituts de Paterna, Poligon la Coma s n detras de Canal Nou, PO Box 22085, E 46071 Valencia, Spain
Bioorg Med Chem 14:6502-24. 2006.... - Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compoundsYovani Marrero-Ponce
Faculty of Chemistry Pharmacy, Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
J Comput Aided Mol Des 22:523-40. 2008..10%), correspondingly. The LDA-assisted QSAR models presented here could significantly reduce the number of synthesized and tested compounds and could increase the chance of finding new chemical entities with anti-trichomonal activity... - Ligand-based discovery of novel trypanosomicidal drug-like compounds: in silico identification and experimental supportJuan Alberto Castillo-Garit
Applied Chemistry Research Center, Faculty of Chemistry Pharmacy and Department of Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba
Eur J Med Chem 46:3324-30. 2011..Finally, we can emphasize that, the present algorithm constitutes a step forward in the search for efficient ways of discovering new anti-trypanosomal compounds... - Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assaysGerardo M Casañola Martin
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Department of Pharmacy, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
Eur J Med Chem 42:1370-81. 2007..67 microM) and l-mimosine (IC(50)=3.68 microM). These results support the role of biosilico algorithm for the identification of new tyrosinase inhibitor compounds... - Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compoundsAlina Montero-Torres
Department of Drug Design, CBQ, Central University of Las Villas, Santa Clara, Villa Clara, Cuba
Eur J Med Chem 41:483-93. 2006.... - Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codificationJuan A Castillo-Garit
Applied Chemistry Research Center, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
J Mol Graph Model 26:32-47. 2007..The non-stochastic and stochastic 3D-chiral linear indices appear to provide a very interesting alternative to other more common 3D-QSAR descriptors... - Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compoundsYovani Marrero-Ponce
Central University of Las Villas, Santa Clara, Villa Clara, Cuba
Curr Pharm Des 16:2601-24. 2010..Finally, some considerations are discussed in order to improve the identification of novel drug-like compounds based on the use of QSAR-Ligand-Based Virtual Screening (LBVS)... - Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitorsYovani Marrero-Ponce
Institut Universitari de Ciència Molecular, Universitat de Valencia, Edifici d Instituts de Paterna, Poligon la Coma s n detras de Canal Nou, Valencia, Spain
J Comput Aided Mol Des 21:167-88. 2007..The current report could help to shed some clues in the identification of new chemicals that inhibits enzyme tyrosinase, for entering in the pipeline of drug discovery development... - Prediction of tyrosinase inhibition activity using atom-based bilinear indicesYovani Marrero-Ponce
Institut Universitari de Ciència Molecular, Universitat de Valencia, Edifici d Instituts de Paterna, Poligon la Coma s n detras de Canal Nou P O Box 22085, 46071 Valencia, Spain
ChemMedChem 2:449-78. 2007..32 microM) showed higher activity than the reference compounds kojic acid (IC(50)=16.67 microM) and L-mimosine (IC(50)=3.68 microM)... - TOMOCOMD-CARDD, a novel approach for computer-aided 'rational' drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compoundsYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba
J Comput Aided Mol Des 18:615-34. 2004..These results suggest that the proposed method will be a good tool for studying the biological properties of drug candidates during the early state of the drug-development process... - A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indicesYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemistry Pharmacy, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Curr Drug Discov Technol 2:245-65. 2005..48% (19/21). These results support a role for TOMOCOMD-CARDD descriptors in the biosilico discovery of new compounds... - Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic mapsYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy and Department of Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
J Chem Inf Model 45:1082-100. 2005.... - Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicalsYovani Marrero-Ponce
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, Villa Clara, 54830, Cuba
J Comput Aided Mol Des 20:685-701. 2006..The approach described in this report appears to be a very promising structural invariant, useful for QSPR/QSAR studies, similarity/diversity analysis, and computer-aided "rational" molecular (drug) design... - Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysisJuan Alberto Castillo-Garit
Applied Chemistry Research Center, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Eur J Pharm Sci 39:30-6. 2010..Even though none of them resulted more active than Nifurtimox, the current results constitute a step forward in the search for efficient ways to discover new lead antitrypanosomals... - Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activityYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba
Bioorg Med Chem 13:2881-99. 2005..Finally, a virtual screening of 87 new compounds reported in the antiinfective field with antibacterial activities is developed showing the ability of the TOMOCOMD-CARDD models to identify new leads as antibacterial... - TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indicesGerardo M Casañola Martin
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research, Department of Pharmacy, Faculty of Chemistry Pharmacy, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
Bioorg Med Chem 15:1483-503. 2007..The present algorithm provided useful clues that can be used to speed up in the identification of new tyrosinase inhibitor compounds... - Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data setJuan A Castillo-Garit
Applied Chemistry Research Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Bioorg Med Chem 14:2398-408. 2006..These results support the idea that the 3D-chiral quadratic indices may be helpful in prediction of the corticosteroid-binding affinity for new compounds... - Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced databaseHuong Le-Thi-Thu
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, Villa Clara, 54830, Cuba
Mol Divers 15:507-20. 2011..The current report could help to shed some clues in the identification of new chemicals that inhibit tyrosinase enzyme, for entering in the pipeline of drug discovery development... - 3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codificationYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
J Comput Aided Mol Des 19:369-83. 2005..The non-stochastic and stochastic 3D-chiral linear indices appear to provide an interesting alternative to other more common 3D-QSAR descriptors... - A novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compoundsAlina Montero-Torres
Department of Synthesis and Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba
Bioorg Med Chem 13:6264-75. 2005..The in vitro antitrypanosomal activity of this series against epimastigotes forms of Trypanosomal cruzi was assayed. The model was able to predict correctly the behaviour of these compounds in 90% of the cases... - Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressorYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
Bioorg Med Chem 13:3003-15. 2005..These models also permitted the interpretation of the driving forces of such folding process, indicating that topologic/topographic protein backbone interactions control the stability profile of wild-type Arc and its alanine mutants... - Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: a novel approach for computational in silico screening and "rational" selection of new lead antibacterial agentsYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
J Mol Model 12:255-71. 2006..Finally, an in silico screening of 87 new chemicals reported in the anti-infective field with antibacterial activities is developed showing the ability of the TOMOCOMD-CARDD models to identify new lead antibacterial compounds... - Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitorsGerardo M Casañola-Martin
Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, Cuba
J Biomol Screen 13:1014-24. 2008..Journal of Biomolecular Screening 2008:1014-1024)... - Bond-based 3D-chiral linear indices: theory and QSAR applications to central chirality codificationJuan A Castillo-Garit
Applied Chemistry Research Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
J Comput Chem 29:2500-12. 2008..The non-stochastic and stochastic bond-based 3D-chiral linear indices appear to provide a very interesting alternative to other more common 3D-QSAR descriptors... - Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidationGerardo M Casañola-Martin
Departament de Bioquimica i Biologia Molecular, Universitat de Valencia, Burjassot, Spain
Chem Biol Drug Des 76:538-45. 2010..67 ?m). The current obtained results could be used as a framework to increase the speed, in the biosilico discovery of leads for the treatment of skin disorders... - TOMOCOMD-CAMPS and protein bilinear indices--novel bio-macromolecular descriptors for protein research: I. Predicting protein stability effects of a complete set of alanine substitutions in the Arc repressorSadiel E Ortega-Broche
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatics Research CAMD BIR Unit, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara, Villa Clara, Cuba
FEBS J 277:3118-46. 2010..The results achieved demonstrate the ability of protein bilinear indices to encode biochemical information related to those structural changes significantly influencing the Arc repressor stability when punctual mutations are induced... - New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptorsAlfredo Meneses-Marcel
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Faculty of Chemistry Pharmacy, Central University of Las Villas, Villa Clara, Cuba
J Biomol Screen 13:785-94. 2008..Finally, the best candidate, G-1 (cytocidal activity of 100% at 10 microg/ml) was in vivo assayed in ovariectomized Wistar rats achieving promising results as a trichomonacidal drug-like compound... - Estimation of ADME properties in drug discovery: predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indicesJuan A Castillo-Garit
Applied Chemistry Research Center, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
J Pharm Sci 97:1946-76. 2008..These results suggest that the proposed method is a good tool for studying the oral absorption of drug candidates... - A novel approach to predict aquatic toxicity from molecular structureJuan A Castillo-Garit
Applied Chemistry Research Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Chemosphere 73:415-27. 2008..The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity... - Linear indices of the "molecular pseudograph's atom adjacency matrix": definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitorsYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, and Department of Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
J Chem Inf Comput Sci 44:2010-26. 2004..The comparison with other approaches reveals good behavior of the method proposed. The approach described in this paper appears to be an excellent alternative or guides for discovery and optimization of new lead compounds... - Nucleotide's bilinear indices: novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I. Prediction of paromomycin's affinity constant with HIV-1 Psi-RNA packaging regionYovani Marrero-Ponce
Unit of Computer Aided Molecular Biosilico Discovery and Bioinformatic Research CAMD BIR Unit, Faculty of Chemistry Pharmacy, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba
J Theor Biol 259:229-41. 2009..Consequently, the present approach represents a novel and rather promising way to theoretical-biology studies... - Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelminticYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
Bioorg Med Chem 13:1005-20. 2005..These results suggest that the proposed method will be a good tool for studying the biological properties of drug candidates during the early state of the drug-development process... - A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell cultureYovani Marrero Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy Central University of Las Villas, Santa Clara, Villa Clara, Cuba
J Pharm Pharm Sci 7:186-99. 2004..Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability across the (Caco-2) cells monolayer could be obtained by the application of new molecular descriptors... - Linear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: prediction of paromomycin's affinity constant with HIV-1 psi-RNA packaging regionYovani Marrero Ponce
Department of Pharmacy, Faculty of Chemical Pharmacy, Chemical Bioactive Center, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba
Bioorg Med Chem 13:3397-404. 2005..82 and s(cv) = 0.108 x 10(-4) M(-1)). The comparison with other approaches (macromolecular quadratic indices, Markovian Negentropies and 'stochastic' spectral moments) reveals a good behavior of our method... - A review of QSAR studies to discover new drug-like compounds actives against leishmaniasis and trypanosomiasisJuan Alberto Castillo-Garit
Applied Chemistry Research Center, Faculty of Chemistry Pharmacy and Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Curr Top Med Chem 12:852-65. 2012..At present, as a result of these QSAR studies several promising compounds, active against these parasites, are been indentify. However, more efforts will be required in the future to develop more selective (specific) useful drugs... - A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: outcomes of in silico studies supported by experimental resultsAlfredo Meneses-Marcel
Department of Parasitology, Chemical Bioactive Center, Central University of Las Villas, 54830 Villa Clara, Cuba
Bioorg Med Chem Lett 15:3838-43. 2005..This result opens a door to a virtual study considering a higher variability of the structural core already evaluated, as well as of other chemicals not included in this study... - Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': application to 'in silico' studies for the rational discovery of new antimalarial compoundsYovani Marrero-Ponce
Department of Pharmacy, Faculty of Chemical-Pharmacy. Central University of Las Villas, Santa Clara, 54830 Villa Clara, Cuba
Bioorg Med Chem 13:1293-304. 2005..Thus we expect that these two QSAR models can be used in the identification of previously un-known antimalarials compounds...