Molecular Topology and Drug Design Unit - UDF-TM

Reference of the Group:

GIUV2013-097

 
Description of research activity:
Our research consists of the design of new chemical compounds, especially new drugs, using topological descriptors. The main task of our group has been the use of topological indices in reverse to the conventional, i.e. instead of predicting properties of molecules already existing, our group generates new molecules just from the existing properties, obtaining, thus, molecular fingerprints which enable the search for new compounds with improved features. Currently we use a large number of topological indices -most of them original- which allowed us to design and select new lead compounds in the following fields: Analgesics, antibacterials, hypolipidemics, hypoglycaemics, bronchodilators, antivirals, antihystaminics, antimalarials, antineoplastics and anti-Alzheimer. Moreover, good results have been obtained also in Green Chemistry by predicting reaction pathways, yields and times, which allows designing more sustainable and profitable chemical processes. These results demonstrate the great effectiveness of the topological method used, to the point that it could be considered as an alternative and independent way of...Our research consists of the design of new chemical compounds, especially new drugs, using topological descriptors. The main task of our group has been the use of topological indices in reverse to the conventional, i.e. instead of predicting properties of molecules already existing, our group generates new molecules just from the existing properties, obtaining, thus, molecular fingerprints which enable the search for new compounds with improved features. Currently we use a large number of topological indices -most of them original- which allowed us to design and select new lead compounds in the following fields: Analgesics, antibacterials, hypolipidemics, hypoglycaemics, bronchodilators, antivirals, antihystaminics, antimalarials, antineoplastics and anti-Alzheimer. Moreover, good results have been obtained also in Green Chemistry by predicting reaction pathways, yields and times, which allows designing more sustainable and profitable chemical processes. These results demonstrate the great effectiveness of the topological method used, to the point that it could be considered as an alternative and independent way of describing molecular structures. The results of our research have also been reflected in more than 100 research articles published in international journals, book chapters, patents, conferences, congresses, etc.
[Read more][Hide]
 
Web:

http://www.uv.es/~galvez/index.html

 
Scientific-technical goals:
  • Diseño de nuevos compuestos quimicos. Estudio de relaciones estructura-actividad. Prediccion de propiedades fisico-quimicas y biologicas
 
Research lines:
  • ADME-Tox drug prediction.ADME-tox prediction of drugs using molecular topology.
  • The search for new active ingredients against inflammatory bowel disease.Search for new compounds, of natural and synthetic origin, potentially effective against ulcerative colitis, applying molecular topology.
  • Prediction of adverse drug effects.Predicting adverse drug effects using molecular topology.
  • Search for new drugs for colon cancer.Search for new drugs for colon cancer using molecular topology.
  • Search for new drugs for orphan diseases (antiparasitic and antiprotozoal drugs).Search for new drugs for orphan diseases (antiparasitic and antiprotozoal drugs) using molecular topology.
 
Group members:
Name Nature of participation Entity Description
MARIA GALVEZ LLOMPARTDirectorUniversitat de València
Research team
FACUNDO PEREZ GIMENEZCollaboratorUniversitat de València
 
CNAE:
  • -
 
Associated structure:
  • Physical Chemistry
 
Keywords:
  • ADME-Tox. Topología Molecular.
  • Topología molecular. Colitis ulcerosa. productos naturales
  • Efectos adversos. Topología Molecular.
  • Cáncer colorrectal.Topologia Molecular.
  • Enfermedades huérfanas.Topología molecular.