The Application of CA and PCA to the Evaluation of Lipophilicity and Physicochemical Properties of Tetracyclic Diazaphenothiazine Derivatives
Joint Authors
Zięba, Andrzej
Bober, Katarzyna
Nycz–Empel, Anna
Wyszomirski, Mirosław
Kisiel, Ewa
Source
Journal of Analytical Methods in Chemistry
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-10-20
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
The subject of the study was 11 new synthetized tetracyclic diazaphenothiazine derivatives.
Using thin-layer chromatography in a reverse phase system (RP-TLC), their RM0 lipophilicity parameter was determined.
The mobile phase was composed of 0.2 M Tris buffer (pH = 7.4) and acetone (POCH S.A., Gliwice, Poland) in different concentrations.
Using computer programs, based on different computational algorithms, theoretical values of lipophilicity (AClogP, ALOGP, ALOGPs, miLogP, MLOGP, XLOGP2, and XLOGP3) as well as molecular descriptors (molecular weight, volume of a molecule, dipole moment, polar surface, and energy of HOMO orbitals and LUMO orbitals) and parameters of biological activity: human intestinal absorption (HIA), plasma protein binding (PPB), and blood-brain barrier (BBB), were determined.
The correlations between the experimental values of lipophilicity and theoretically calculated lipophilic values and also between experimental values of lipophilicity and values of physicochemical or biological properties were assessed.
A certain relationship between structure and lipophilicity was found.
On the other hand, the relationships between RM0 and physicochemical or biological properties were not statistically significant and therefore unusable.
For all analysed values, an analysis of similarities and principal component analyses were also made.
The obtained dendrograms for the analysis of lipophilicity and physicochemical and biological properties indicate the relationship between experimental values of lipophilicity and structure in the case of theoretical lipophilicity values only.
PCA, on the other hand, showed that ALOGP, MLOGP, miLogP, and BBB and molar volume have the largest share in the description of the entire system.
Distribution of compounds on the area of factors also indicates the connections between them related to their structure.
American Psychological Association (APA)
Nycz–Empel, Anna& Bober, Katarzyna& Wyszomirski, Mirosław& Kisiel, Ewa& Zięba, Andrzej. 2019. The Application of CA and PCA to the Evaluation of Lipophilicity and Physicochemical Properties of Tetracyclic Diazaphenothiazine Derivatives. Journal of Analytical Methods in Chemistry،Vol. 2019, no. 2019, pp.1-10.
https://search.emarefa.net/detail/BIM-1169312
Modern Language Association (MLA)
Nycz–Empel, Anna…[et al.]. The Application of CA and PCA to the Evaluation of Lipophilicity and Physicochemical Properties of Tetracyclic Diazaphenothiazine Derivatives. Journal of Analytical Methods in Chemistry No. 2019 (2019), pp.1-10.
https://search.emarefa.net/detail/BIM-1169312
American Medical Association (AMA)
Nycz–Empel, Anna& Bober, Katarzyna& Wyszomirski, Mirosław& Kisiel, Ewa& Zięba, Andrzej. The Application of CA and PCA to the Evaluation of Lipophilicity and Physicochemical Properties of Tetracyclic Diazaphenothiazine Derivatives. Journal of Analytical Methods in Chemistry. 2019. Vol. 2019, no. 2019, pp.1-10.
https://search.emarefa.net/detail/BIM-1169312
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1169312