Prediction the Human Skin Permeation Through a Topological Substructural Approach

Maykel Pérez González; Aliuska Morales Helguera

doi:10.3390/ecsoc-9-01656

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Prediction the Human Skin Permeation Through a Topological Substructural Approach

Maykel Pérez González

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Aliuska Morales Helguera

¹ Unit of Services, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, Cuba
² Department of Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, Villa Clara, Cuba

Published: 01 November 2005 by MDPI in The 9th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-9-01656

Abstract: A TOPological Substructural MOlecular DEsign (TOPS-MODE) was used to predict the flux across human skin permeability coefficient for heterogeneous set of compounds. The obtained model explained more than 84 % of data variance and shown the importance of the hydrogen bonding and the hydrophobicity to describe the property under study. Finally, the TOPS-MODE was used to calculate the contribution of different fragments to the human skin coefficient for studied compounds. The present approximation proved to be a good method to studying the permeability skin human coefficient for the heterogeneous compounds, which could be extended to other series of compounds.

Keywords: human skin; permeability coefficients; QSPR; TOPS-MODE

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Maykel Pérez González

Aliuska Morales Helguera