Abstract
New valence topological charge-transfer indices are applied to the calculation of dipole moments. The algebraic and vector semisum charge-transfer indices are defined. The combination of the charge-transfer indices allows the estimation of the dipole moments. The model is generalized for molecules with heteroatoms. The ability of the indices for the description of the molecular charge distribution is established by comparing them with the dipole moments of a homologous series of phenyl alcohols. Linear and non-linear correlation models are obtained. The new charge-transfer indices improve the multivariable non-linear regression equations for the dipole moment. When comparing with previous results, the variance decreases 92%. No superposition of the corresponding Gk–Jk and – pairs is observed. This diminishes the risk of co-linearity. Inclusion of the oxygen atom in the π-electron system is beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals provided by the heteroatom or the role of steric factors in the π-electron conjugation. Linear and non-linear correlations between the fractal dimension and various descriptors point not only to a homogeneous molecular structure but also to the ability to predict and tailor drug properties.
Highlights
The rationale for transdermal drug delivery needs to be carefully identified [1]
Inclusion of the oxygen atom in the π-electron system is beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals provided by the heteroatom or the role of steric factors in the π-electron conjugation
Much of the theoretical background information on percutaneous absorption was developed from studies of nonelectrolytic permeating species [10,11]
Summary
The rationale for transdermal drug delivery needs to be carefully identified [1]. There has been great interest in developing systems for controlled delivery of drugs and other bioactive substances [2]. The method has been applied to the calculation of the dipole moment of a homologous series of phenyl alcohols. Μvec is intended as a measure of the molecular dipole moment calculated by vector semisum of edge Ce. As μvec is associated with a vector in space, the three-dimensional structure of the molecule is needed. In valence charge-transfer indices terms, the presence of each heteroatom is taken into account by introducing its electronegativity value in the corresponding entry of the main diagonal of the adjacency matrix A. The number of compounds in the homologous series has not been increased because longer phenyl alcohols are not percutaneous enhancers owing to their lower transdermal penetration.
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
