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International Letters of Chemistry, Physics and Astronomy
Volume 33

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Conformational Analysis, Substituent Effect and Structure Activity Relationships of 16-Membered Macrodiolides

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Abstract:

Electronic structures, Conformational Analysis, effect of the substitution and structure activity Relationships for macrodiolides, 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, drug-likeness and QSAR properties, are reported and discussed in terms of the biological activity of macrodiolides.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 33)
Pages:
146-167
DOI:
10.18052/www.scipress.com/ILCPA.33.146
Citation:
R. Mazri et al., "Conformational Analysis, Substituent Effect and Structure Activity Relationships of 16-Membered Macrodiolides", International Letters of Chemistry, Physics and Astronomy, Vol. 33, pp. 146-167, 2014
Online since:
May 2014
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