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

Mazri R., Belaidi S., Kerassa A., Lanez T.

International Letters of Chemistry, Physics and Astronomy

2014

Vol. 14, iss. 2

146-167

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.