Events The 9th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 9th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2005

Citation

Maykel Pérez González, Aliuska Morales Helguera, Prediction the Human Skin Permeation Through a Topological Substructural Approach, in Proceedings of The 9th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2005, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-9-01656

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Prediction the Human Skin Permeation Through a Topological Substructural Approach

Maykel Pérez González ^1,2

Aliuska Morales Helguera ²

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

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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