Unidad de Investigacion de Diseño de Farmacos y Conectividad Molecular
| Head : | Jorge Gálvez Alvarez | Jorge.Galvez@uv.es |
| Members : | Ramón Garcia Domenech | |
| Jose Luis Moreno Frigols | ||
| Facundo Perez Gimenez | ||
| Maria Teresa Salabert Salvador | ||
| Angel Villanueva Pareja | ||
| Francisco Garcia March | ||
| Rosa Maria Soler Roca | ||
| Gerardo Antón Fos | ||
| Carolina de Gregorio Alapont | ||
| Carmina Mas Arcas | ||
| Collaborators : | Jesús Vicente de Julian-Ortiz | |
| Inmaculada Rios Santamarina | ||
| Lorena Pastor Boix | ||
| Rafael Gozalbes Botella | ||
| Elisa Casaban Ros | ||
| Rosa Ana Cercós del Pozo | ||
| Carmen Calabuig Ramón |
Labor investigadora
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Nuestra linea de investigacion es el diseño de nuevos fármacos utilizando descriptores topológicos. La labor principal de nuestro grupo en el descubrimiento de nuevos fármacos ha sido el empleo de los indices topológicos en sentido inverso al convencional, es decir, en lugar de predecir propiedades de moleculas ya existentes se trata de generar otras nuevas a partir de propiedades predeterminadas. Actualmente empleamos un alto numero de descriptores ( la mayor parte de ellos originales nuestros ), lo que nos ha permitido el diseno y seleccion de nuevos compuestos 'cabeza de serie' en las siguientes areas terapeuticas: Analgesicos, antibacterianos, anticolesterolemicos, antidiabeticos, broncodilatadores, antiviricos, antineoplasicos, antihistamínicos y antimaláricos. El grado medio de acierto es del 80 % en los campos hasta ahora investigados. Más aún, hemos obtenido nuevos compuestos cabeza de serie como acaricidas y semiconductores.Estos resultados demuestran la excelente eficacia del metodo topológico en el diseño molecular, hasta el punto de que podría ser considerado como una vía alternativa e independiente para describir las estructuras moleculares, que hace posible la obtencion de nuevos fármacos 'cabeza de serie' sin necesidad de conocer su mecanismo de acción.
Research Topic
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Our research topic is the design of new drugs through topological descriptors. We have been working on this topic for discovery of new drugs using topological descriptors in an inverse way as compared to the conventional method i.e. by obtaining molecular structures from properties. Currently we are using a lot of different topological indices - most of them introduced by us- and we have so far obtained new lead compounds in the following therapeutical fields: Analgesics, antibacterials, hypolipidemics, hypoglycaemics, bronchodilators, antivirals, antineoplastics, antihystaminics and antimalarials. The mean level of accuracy in the different therapeutical scopes is over 80% . Furthermore, we have also obtained new lead compounds such as acaricides and organic semiconductors. These results demonstrate the excellent efficiency of topological molecular design, in such a way that it could be considered as an alternative and independent approach to describe molecular structures, which make possible the selection of new lead drugs without an explicit knowledge of their mechanism of action.
Significant Papers
| Development of a New Method for Drug Design Based Upon Molecular Topology. Its Application to Non-narcotic Analgesics |
| J. Galvez, R. Garcia-Domenech, J. Bernal and F. Garcia-March |
| An.Real Acad. Farm., 57 , 533-546 (1991) |
| Use of Molecular Connectivity in the Design of Antiviral Drugs. |
| R. Soler, M.C. Sipan, R. Garcia and J. Galvez |
| An.Real Acad. Farm., 58 , 31-47 (1991) |
| Molecular Design and Pharmacological assays on Two New Analgesic Compounds |
| R. Garcia-Domenech, F. Garcia-March, J. Galvez, G. Anton, R. Cercos, R. Soler and J.V. de Julian |
| Ars Pharmaceutica, XXXIII , 1099-1103 (1992) |
| Molecular Topology: Its Role in the Design of New Drugs. |
| R. Garcia-Domenech and J. Galvez |
| Investigación y Ciencia (Scientific American, Spanish Edition), 2 (February) , 86-87 (1993) |
| Detection and Assays of New Compounds Active Against Herpes Simplex-I Virus. |
| C. Muñoz, V. de Julian, C. Gimeno, V.Catalan and J.Galvez. |
| Rev. Esp. Quimioter., 7 (3) , 279-280 (1994) |
| Charge Indexes. New Topological Descriptors |
| J. Galvez , R. Garcia-Domenech , M. Salabert , R. Soler |
| J. Chem. Inf. Comput. Sci., 34 , 520-525 (1994) |
| Pharmacological studies of the two new hypoglycaemic ... |
| G. Anton, R. Garcia-Domenech, F. Perez, E. Peris, F. Garcia-March, M. Salabert |
| Arzneim Forsch/Drug Res, 44(II),7 , 821-826 (1994) |
| Topological Approach to Analgesia |
| J. Galvez , R. Garcia-Domenech , J.V. de Julian-Ortiz, R. Soler |
| J. Chem. Inf. Comput. Sci., 34 , 1198-1203 (1994) |
| Topological Approach to Drug Design |
| J. Galvez , R. Garcia-Domenech , J.V. de Julian-Ortiz, R. Soler |
| J. Chem. Inf. Comput. Sci., 35 , 272-284 (1995) |
| A Simple Algoritm for the Distinction of Reaction Mechanisms ... |
| J. Galvez and R. Soler |
| J. Chem. Educ., 73 , 214-216 (1996) |
| Determination of the dissociation constant... |
| R. Garcia-Domenech , J.V. de Julian-Ortiz, G.M. Anton and J. Galvez |
| J. Chem. Educ., 73 , 792-793 (1996) |
| Prediction of Chromatographic Properties for a Group of Natural... |
| F.J. Garcia-March , G.M. Anton , F. Perez-Gimenez et al |
| J. Chromatogr. A., 719 ,45-51 (1996) |
| Use of Topological Descriptors in Chromatographic Chiral Separations |
| J.V. de Julian-Ortiz , R. Garcia-Domenech, J. Galvez et al |
| J. Chromatogr. A., 719 ,37-44 (1996) |
| New Analgesics Designed by Molecular Topology |
| R. Garcia-Domenech, F.J. Garcia-March, R. Soler, J. Galvez, et al |
| Quant. Struct.-Act. Relat., 15 ,201-207 (1996) |
| New cytostatic agents obtained by molecular topology |
| J. Galvez, M.J. Gómez-Lechón, R. Garcia-Domenech and J.V. Castell |
| Bioorg & Med.Chem. Lett. , 6 ,2301-2306 (1996) |
| Pharmacological distribution diagrams: A tool for... |
| J. Galvez, R. Garcia-Domenech, C. de Gregorio, J.V. de Julian-Ortiz and L. Popa |
| J. Mol. Graphics , 14 ,272-276 (1996) |
| Molecular connectivity to find betablockers with low toxicity |
| R. Garcia-Domenech, C. de Gregorio, J.V. de Julian-Ortiz and J. Galvez |
| Bioorg & Med.Chem. Lett. , 7 ,567-572 (1997) |
| Pharmacological Studies of 1-(p-chlorophenyl)propanol and 2-(1-Hydroxy-3-butenyl)phenol: Two non-narcotic analgesics designed by Molecular Connectivity. |
| F. J. Garcia-Mach, R. Garcia-Domenech, J. Galvez, G. M. Anton, J.V. de Julian, R. Giner and M.C. Recio |
| J. Pharm. Pharmacol., 49 ,10-15 (1997) |
| New bronchodilators selected by molecular topology |
| I. Rios-Santamarina,R. Garcia-Domenech and J. Gálvez, J.Cortijo, P. Santamaria and E.Morcillo |
| Bioorg & Med.Chem. Lett. , 8 ,477-482 (1998) |
| On a topological interpretation of electronic and vibrational molecular energies |
| J. Galvez |
| J. Mol. Struc.(Theochem) ,429,255-264 (1998) |
| Antimicrobial activity characterization in a heterogeneous group of compounds |
| R. Garcia-Domenech and J.V. de Julian-Ortiz |
| J. Chem. Inf. Comput. Sci., 38(3) , 445-449 (1998) |
| New antifungals selected by molecular topology |
| L. Pastor, R. Garcia-Domenech and J. Galvez, S. Wolski and M.D. Garcia |
| Bioorg & Med.Chem. Lett. , 8 ,2577-2582 (1998) |
| Prediction of properties of chiral compounds by molecular topology |
| J.V. de Julian-Ortiz,C.de Gregorio Alapont,I. Rios-Santamarina,R. Garcia-Domenech and J. Galvez |
| J. Mol. Graph. Model. , 16(1) , 14-18 (1998) |
| Discovery of New Antimalarial Compounds by use of Molecular Connectivity Techniques |
| R. Gozalbes,J. Galvez, A. Moreno and R. Garcia-Domenech |
| J. Pharm. Pharmacol. , 51 , 111-117 (1999) |
| Molecular Search of New Active Drugs Against Toxoplasma Gondii |
| R. Gozalbes, J. Galvez, R. Garcia-Domenech and F. Derouin |
| SAR and QSAR in Environmental Research , 10 , 47-60 (1999) |
| Search for New Antihistaminic Compounds by Molecular Connectivity |
| E. Casaban Ros, G.M. Anton Fos, J. Galvez, M.J. Duart and R. Garcia-Domenech |
| Quant. Struct.-Act. Relat. , 18 , 35-42 (1999) |
| Virtual Combinatorial Syntheses and Computational Screening of New Potential Anti-Herpes Compounds |
| J.V. de Julian-Ortiz, J. Galvez, C. Muñoz, R. Garcia-Domenech and C. Gimeno |
| J. Med. Chem. , 42 , 3308-3314 (1999) |
| Application de la topologie moleculaire a la prediction de la viscosite liquide des composes organiques |
| R. Garcia-Domenech, A. Villanueva, J. Galvez et R. Gozalbes |
| J. Chim. Phys. , 96 ,1172-1185 (1999) |
| Prediction of Chromatohraphic Properties of Organophosphorus Insecticides by Molecular Connectivity |
| R. Gozalbes, J.V. de Julian-Ortiz, J. Galvez and R. Garcia-Domenech |
| Chromatographia, 51 ,331-337 (2000) |
| Use of molecular topology in the selection of new cytostatic drugs |
| J. Galvez, R. Garcia-Domenech, M.J. Gomez-Lechon and J.V. Castell |
| J. Mol. Strcu. (Theochem), 504 ,241-248 (2000) |
| Study of the Action of Flavonoids on Xanthine-Oxidase by Molecular Topology |
| A.M. Ponce, S.E. Blanco, A.S. Molina, R. Garcia-Domenech and J. Galvez |
| J. Chem. Inf. Comput. Sci., 40(4),1039-1045 (2000) |
| Indices of Differences of Path Lengths. Novel Topological Descriptors Derived from Electronic Interferences in Graphs |
| J. Galvez, R. Garcia-Domenech and C. de Gregorio-Alapont |
| J. Comput. Aided. Mol. Design ,14(7),679-687 (2000) |
| Anti-Toxoplasma Activities of 24 quinolones and Fluoroquinolones In Vitro: Prediction of Activity by Molecular Topology and Virtual Computational Techniques |
| R. Gozalbes, M. Brun-Pascaud, R. Garcia-Domenech, J. Galvez, P.M. Girard, J.P. Doucet and F. Derouin |
| Antimic. Agents and Chem. ,44(10),2771-2776 (2000) |
| Molecular Topology: A Useful Tool for the Search of New Antibacterial |
| C. de Gregorio-Alapont, R. Garcia-Domenech, J. Galvez, M.J.Ros, S. Wolski and M.D. Garcia |
| Bioorg. & Med. Chem. Letters. ,10,2033-2036 (2000) |
| Prediction of Quinolone Activity against Mycobacterium avium by Molecular Topology and Virtual Computational Screening |
| R. Gozalbes, M. Brun-Pascaud, R. Garcia-Domenech, J. Galvez, P.M. Girard, J.P. Doucet and F. Derouin |
| Antimic. Agents and Chem. ,44(10),2764-2770 (2000) |
| Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters |
| R. Mishra, R. Garcia-Domenech and J. Galvez |
| J. Chem. Inf. Comput. Sci. ,41,387-393 (2001) |
| Some Relationships between Molecular Energy-Topology and Symmetry |
| J. Galvez,R. Garcia-Domenech and J.V. de Julian-Ortiz |
| Fundamentals of Molecular Similarity,Kuwer Academic/Plenum Publishers (Ed. R. Carbo-Dorca),11-31 (2001) |
| Optimization of a mathematical pattern for the prediction of antihistaminic activity |
| M.J. Duart, R. Garcia-Domenech, G.M. Anton-Fos and J. Galvez |
| J. Comput. Aid. Mol. Design,15,561-572 (2001) |
| Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds |
| R. Garcia-Domenech, J.V. de Julian-Ortiz, M.J. Duart et al |
| SAR and QSAR in Envir. Res.,12,237-254 (2001) |
| Prediction of the Chemiluminiscent Behavior of Pharmaceuticals and Pesticides |
| L. Lahuerta, Y. Fuster, M. Duart, G.M. Anton, R.Garcia-Domenech, J. Galvez and M. Martinez |
| Anal. Chem.,73,4301-4306 (2001) |
| General topological patterns of known drugs |
| J. Galvez, R. Garcia-Domenech and J.V. de Julian-Ortiz |
| J. Mol. Graph. Model.,20 (1),84-94 (2001) |
| Use of molecular topology for the prediction
of physicochemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs |
| M.J. Duart, G.M. Antn-Fos, J.V. de Julián-Ortiz, R. Gozalbes, J. Galvez,R. Garcia-Domenech |
| International Journal of Pharmaceutics, 246 , 111-119, (2002) |
| Natural compounds with bronchodilator activity selected by molecular topology |
| I. Rios-Santamarina, R. Garcia-Domenech, J. Cortijo, P. Santamaria, E.J. Mordillo, J. Galvez. |
| Internet Electronic Journal of Molecular Design 1 , 70-79, (2002) |
| Predictiong antifungal activity: A computational screening using topological descriptors |
| R. Garcia-Domenech, A. Catala-Gregori, C. Calabuig, G.M. Anton-Fos, L. del Castillo, J. Galvez |
| Internet Electronic Journal of Molecular Design, 1 , 339-350, (2002) |
| QSAR by molecular topology of
2,4-dihydroxythiobenzanilides. A virtual screening approach to optimize the antifungal activity |
| R. Garcia-Domenech, A. I. Catala,A. Garcia-Garcia, A. Soriano, V. Perez-Modejar and J. Galvez |
| Indian Journal of Chemistry B, 41B , 2376-2384 (2002) |
| Use of Molecular Topology For the Prediction of the Sedative Effect of a Group of Antihistaminic Drugs. |
| M.J. Duart, G.M. Anton-Fos, J. Galvez and R. Garcia-Domenech, |
| Chemistry: An Indian Journal , 1 , 67-75 (2003) |
| Predicción de la tensión superficial y la conductividad térmica de disolventes orgánicos mediante la topología molecular |
| R. Garcia -Domenech, R. Muñoz-Espi, G. Roda-Fonollosa, A. Villanueva-Montesinos y J. Galvez |
| Afinidad 504 , 161-168 (2003) |
| Prediction of Molecular Volume and Surface of Alkanes by Molecular Topology |
| J. Galvez |
| J. Chem. Inf. Comput. Sci. , 43 ,1231-1239 (2003) |
| Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans |
| J.M. Luco, J. Galvez, R.Garcia-Domenech and J.V. de Julian-Ortiz |
| Molecular Diversity , 8 ,331-342 (2004) |
| Definition of a novel atomic index for QSAR: the refractotopological state |
| R. Carrasco, J.A. Padron and J. Galvez |
| J. Pharm. Pharmaceu. Sci. , 7(1) ,19-26 (2004) |
| New Hipoglycaemic agents selected by molecular topology |
| C. Calabuig, G.M. Anton-Fos, J.Galvez and R Garcia-Domenech |
| Int. J. Pharmaceutics, ,278 ,111-118 (2004) |
| Getting new bronchodilator compounds from molecular topology |
| I. Rios-Santamarina, R. Garcia-Domenech, J. Galvez, J. Morcillo, P. Santamaria and J. Cortijo |
| Europ. J. Pharm. Sci., 22 ,271-277(2004) |
| New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method |
| A. Garcia-Garcia, J. Galvez, J.V. DE Julian-Ortiz, R. Garcia-Domenech, C. Muñoz, R. Guna and R. Borras |
| J. Antimic. Chem., 53 ,65-73 (2004) |
| New Potential Antihistaminic Compounds.
Virtual Combinatorial Chemistry, Computational Screening. Real
Synthesis and Pharmacological Evaluation |
| M.J. Duart, G.M. Anton-Fos, P.A. Aleman, J.B. Gay-Roig, M.E. Gonzalez Rosende, J. Galvez and R. Garcia-Domenech |
| J. Med. Chem. ,48 ,1260-1264 (2005) |
| Diseño y desarrollo de nuevos fármacos contra la malaria |
| J. Galvez, J.V. Julian-Ortiz and R. Garcia-Domenech. |
| Enf. Emerg 7(1) ,44-51 (2005) |
| Search of chemical scaffolds for novel antituberculosis agents. |
| A. Garcia-Garcia, J. Galvez , J.V. Julian-Ortiz, R. Garcia- Domenech ,C. Muñoz, R. Guna & R. Borras |
| J. Biomol. Screening , 10(3) ,206-214 (2005) |
| Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals. |
| J.V. de Julian-Ortiz, R. Garcia-Domenech, J. Galvez and L. Pogliani |
| SAR and QSAR Env Res 15 ,263-272 (2005) |
| In vitro activity of linezolid, clarithromycin and moxifloxacin against clinical isolates of Mycobacterium kansasii. |
| R. Guna,C. Muñoz ,V. Dominguez,A. Garcia-Garcia, J. Galvez, J.V. de Julian-Ortiz and R. Borras |
| J Antimic. Chemother. , 55 ,50-53 (2005) |
| Application of Molecular Topology to
the Prediction of Potency and Selection of Novel Insecticides Active against Malaria Vectors. |
| J. Galvez, J.V. Julian-Ortiz and R. Garcia-Domenech |
| J. Mol. Struct. (Theochem) , 727 ,107-113 (2005) |
| Assigning wave functions to graphs: A way to introduce novel topological indices. |
| J. Galvez, R. Garcia-Domenech & J.V. Julian-Ortiz |
| MATCH ,56(3) ,509-518 (2006) |
| Identification of New Antimalarial Drugs by Linear Discriminant Analysis and Topological Virtual Screening |
| N. Mahmoudi, J.V. de Julian-Ortiz, L. Ciceron, J. Galvez, D. Mazier, M. Danis, F. Derouin & R. Garcia-Domenech |
| J. Antimic. Chem ,57 ,489-497 (2006) |
| Application of a Mathematical
Topological Pattern of Antihistaminic Activity for the Selection of New
Drug Candidates and Pharmacology Assays |
| M.J. Duart, R. Garcia-Domenech, J. Galvez, P.A. Aleman, R.V. Martin-Algarra & G.M. Anton-Fos |
| J. Med. Chem. ,49 ,3667-3673 (2006) |
| Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review |
| A. Dudek, T. Arodz and J. Galvez |
| Combinat. Chem & High Throughput Scren.,3 ,213-228 (2006) |
| Topological Virtual Screening and Pharmacological Test of Novel Cytostatic Drugs |
| M.T. Llacer, J. Galvez, R. Garcia-Domenech, M.J. Gomez-Lechon; C. Mas Arcas and J.V. Julian-Ortiz |
| Internet Electron. J. Mol. Des.,5 ,306-319 (2006) |
| True prediction of lowest observed adverse effect levels |
| R. García-Domenech, J.V. de Julián-Ortiz, E. Besalú |
| Molecular Diversity 10,159-168 (2006) |
| Improving the local vertex invariants in alkane graphs through a standard molecular orbital approach |
| J. Galvez and R. García-Domenech |
| Chemical Physics Letters 449, 249-254 (2007) |
| Prediction of acute toxicity of organophosphorus pesticides using topological indices |
| R. García-Domenech, P. Alarcón-Elbal, G. Bolas, R. Bueno-Marí, F.A. Chordá-Olmos, S.A. Delacour, M.C. Mouriño, A. Vidal and J. Galvez |
| SAR and QSAR in Environmental Research 18(7-8),745-755 (2007) |
| Nuevas estrategias para el diseño de antivirales |
| J. Galvez |
| Los virus y nosotros. Fundación Valenciana de Estudios Avanzados, DL: V-3751-2007 (2007) |
| A novel
quinoline,
MT477: Suppresses cell signalling through Ras molecular pathway,
inhibits PKC
activity, and demonstrates in vivo anti-tumor activity against human carcinoma cell lines |
| P. Jasinski, B. Welsh , J. Galvez, D. Land, P. Zwolak, L. Ghandi, K. Terai & A. Z. Dudek |
| Investigational New Drugs 26,223-232 (2008) |
| Some New Trends in Chemical Graph Theory |
| R. García-Domenech, J. Gálvez, J. V. de Julián-Ortiz, and L. Pogliani |
| Chemical Reviews 108,1127-1169 (2008) |
| Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds |
| R. García-Domenech, W.Lopez-Peña, Y.Sanchez-Perdomo, J.R.Sanders, M.M.Sierra-Araujo, C.Zapata and J. Gálvez. |
| Int. J. Pharm 363,78-84 (2008) |
| New Active Drugs against Liver Stages of Plasmodium Predicted by Molecular Topology |
| N. Mahmoudi, R. García-Domenech, J. Galvez, K. Farhati, J.F. Franetich, R. Sauerwein, L. Hannoun, F. Derouin, M. Danis and D. Mazier. |
| Antimic. Agents and Chem. ,52(4),1215-1220 (2008) |
Related links
| A meeting on mathematical chemistry | |
| Teaching activity | |
| Departamento de Quimica Fisica | |
| Facultat de Farmacia | |
| Av. Vicent Andres Estelles s/n | |
| 46 100 Burjassot, VALENCIA. SPAIN | |
| Tel 34-6-354-48-91 | |
| Fax 34-6-354-48-92 | |
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