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Planta Med 2012; 78 - CL23
DOI: 10.1055/s-0032-1320258
DOI: 10.1055/s-0032-1320258
Derivatizations and QSAR of marine-derived antitubercular scalaranes
A series of scalarane sesterterpenes were prepared using heteronemin as a primary starting material. QSARs for the antitubercular activity of a dataset of 22 natural and chemically derived scalaranes were assessed using 2D-QSAR and CoMFA approaches. The 2D-QSAR model suggested the importance of hydrophilic perimeters with hydrophobic cores, whereas the CoMFA approach led to the conclusion that a non-steric, positive electrostatic induction over C12, and the lengthy, negative electrostatic extensions similar to an acetoxy group from C-16 of the scalarane skeleton may positively influence the potency.