Theoretical Prediction of Lipophilicity for Some Drugs Compounds

Title

Theoretical Prediction of Lipophilicity for Some Drugs Compounds

Abstract

The theoretical calculations were evaluated for thirty four drugs compounds. Many parameters have been calculated theoretically and enter as a model to predicting the best values of practical (Log P). All these compounds were evaluated by semi- empirical (AM1) and Hartree Fock in basis set (HF/STO-3G) using Gaussian 03w. The thermodynamic descriptors like HOMO, LUMO, total energy, Gibbs Free Energy…etc were computed and played an important role for predictions the practical lipophilicity values. A linearity was shown when correlated with experimental data. Multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated for the predictions.

Scientific Type

غير معروف

Link

http://www.orientjchem.org/vol36no1/theoretical-prediction-of-lipophilicity-for-some-drugs-compounds/

Journal volume

vol.36,No.1

Collaboration type

مشترك

Publish Date

February 20, 2020

Participated Universities (Publication)

Alnoor University

Al-Hussein Bin Talal University

Mosul University

Scopus status

Not in Scopus

Clarivate status

In Clarivate

Clarivate index year

2 020

Clarivate impafact

0.5

Pub. Med. status

Not In PubMed

Author (Publication)

انتصار احمد سليمان عيسى

Journal (Publication)

ORIENTAL JOURNAL OF CHEMISTRY

Publisher (Publication)

ORIENTAL SCIENTIFIC PUBL CO

ISSN

0970-020X

Country (Publication)

India

Country type

عالمية

College (Publication)

College of Health and Medical Technologies

Departement (Publication)

Department of Anesthesia Techniques