CONFORMATIONAL ANALYSIS AND QSAR MODELING OF 14
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Date
2020-09-01
Journal Title
Journal ISSN
Volume Title
Publisher
university of eloued جامعة الوادي
Abstract
Electronic structures, effect of the substitution and structure physical-chemistry properties relationship for macrolide derivatives, have been studied by PM3 and ab initio methods. In the present work, the calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats of formation, then, we treated the structural, physical and chemical relationships for a series of macrolide derivatives with inhibition activity against Mycobacterium tuberculosis. QSAR studies were done for these macrolide derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of macrolide derivatives. Results validate the derived QSAR model.
Description
artical
Keywords
Macrolide, Conformational, MESP, QSAR studies, MLR.
Citation
K. Zitouni 1, S. Belaidi 1*, A. Kerassa.CONFORMATIONAL ANALYSIS AND QSAR MODELING OF 14. Journal of Fundamental and sciences. vol.12, no 3 sep 2020. Faculty of exact sciences. university of el oued. [visited in 02/09/2020. available from [copy the link here]