The molecular properties of the active substance have an impact on their pharmacokinetics and bioavailability. To simplify prove of bioequivalence of generics with reference medicinal products various exemption procedures and rules were implemented. One of them is substitution of iv-vivo bioequivalence study by in-vitro dissolution similarity determination. This makes a base for so called Biopharmaceutical Classification System (BCS). The main two properties are considered: solubility and permeability. Experimental determination of those parameters is cumbersome and frequently impossible. Therefore theoretically derived determinants are a promising tool for fast chemical substance classification within BCS. Moreover the BCS so far is limited to the orally administrated form and there is a need to extent this approach on product applied superficially. Improvement of the solubility by modification of the structure can lead to orally administrated forms.

The water solubility determination can be efficiently made based on free enthalpy of solvation, while permeability can be described by the hydrophobic properties in a first approximation. The hydrophobic properties can be established based on solvation energy in solvent with different polarity.

In this study we have focused on the important from therapeutical view-point antimycotic medicinal products containing the imidazole ring. Here we calculated free enthalpies of solvation (∆G_solv) by water molecules at the Hartee-Fock 6-31G* level using SCI-PCM model. For econazole and suconazole these values are ∆G_solv = 0.51 kcal/mole and ∆G_solv = -2.99 kcal/mole, respectively. This surprisingly indicates that for sulconazole better water solubility is expected, what reflects experimental results. Another molecular property calculated was electrostatic potential at isodensity surface, Again for sulconazole this value falls within the range from -54.28 to 36.41 kcal, while for econazole from -52.52 to 32.60 kcal, what discriminates both compounds wit respect to water solubility.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/7204 must be provided.

1. Fullerenes as the carriers of compounds with amide bond
2. Molecular properties of antifungal agents – Impact on bioavailability – The Biopharmaceutics Classification System
3. On tautomerism of the pyridodiazepines. A DFT study.
4. Application of amylose tris(3,5dimethylphenyl- carbamate) chiral stationary phase for the determination of paroxetine, clinically used psychotropic drug
5. Application of silica-bonded ovomucoin protein chiral stationary phase for the determination of paroxetine, clinically used psychotropic drug
6. Examination of optical isomerism - compounds of antihypertensive effects.
7. Molecular properties of active ingredients Impact on bioavailability The biopharmaceutics classification system
8. Direct enantiomeric resolution of tamsulosin, clinically used chiral O-phenylethanolamine derivative with α₁-blocking activity
9. Application of carbohydrate based chiral stationary phase for resolution of  fenoterol, clinically used chiral drug
10. Cyclohexaglycine as a potential ionophore
11. Molecular properties impact on bioavailability of imidazole antifungal agents.
12. Alkyl-nitroquipazine derivatives as serotonin transporter and 5-HT_1A receptor ligands
13. Determination of the enantiomeric purity of epinephrine in pharmaceutical preparations
14. Determination of the enantiomeric purity of norepinephrine in pharmaceutical preparations
15. Comparison of properties of cyclic and linear glycine derived structures and their phosphorus analogues - theoretical studies
16. Molecular Properties Relevant to Bioavailability of Tioconazole  and its Derivatives
17. The ligand binding to the serotonin transporter
18. MOLECULAR DETERMINANTS FOR METABOLIC STABILITY OF NICOTINIC AND PICOLINIC ACID DERIVATIVES
19. DETERMINATION OF SELECTED MEDICINES REDUCING THE LEVEL OF CHOLESTEROL BY CHROMATOGRAPHIC METHODS.
20. IDENTIFICATION AND DETERMINATION OF ANGIOTENSIN II RECEPTOR ANTAGONISTS WITH DENSITOMETRIC METHOD