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QSAR Model: Prediction of the Clastogenic Potential of 3-Arylcoumarins
1, 2 , 3 , 1 , 1, 2 , 2 , 2 , * 2
1  Universidad de Camagüey “Ignacio Agramonte Loynaz”, Facultad de Química, Departamento de Ciencia y Tecnología de los alimentos, Camagüey – Cuba
2  Universidad de Santiago de Compostela, Facultad de Farmacia, Departamento de Química Orgánica, Santiago de Compostela – España
3  Universidad Estatal Amazónica, Facultad de Ciencias de la Tierra, Km 2 1/2 vía Puyo a Tena (Paso Lateral), Puyo, Ecuador

Published: 01 November 2017 by MDPI in 3rd International Electronic Conference on Medicinal Chemistry session Posters

Drug discovery is a challenging task for researchers due to the complexity of biomolecules involved in pathologic processes. Design and development of efficient drugs is still urgent for several diseases. Cheminformatics tools are useful to better understand the interaction between new chemical entities and their targets. We studied a selected series of 3-arylcoumarins with antioxidant potential, and determined how their chemical features can contribute for the clastogenic activity. A virtual screening, based on the TOPSMODE approach, using a clastogenic model, was performed. The results suggested that the presence and position of hydroxyl groups in the scaffold is important for the activity. This communication is focused on cheminformatics, and its applications in drug effectiveness and safety.

Keywords: 3-Arylcoumarins; Clastogenicity; TOPSMODE; Cheminformatics