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- Title
2D-QSAR and CoMFA Models for Antitubercular Activity of Scalarane-Type Sesterterpenes.
- Authors
Thengyai, Suriyan; Guo, Yuewei; Suwanborirux, Khanit; Berner, Heinz; Spreitzer, Helmut; Wolschann, Peter; Hannongbua, Supa; Plubrukarn, Anuchit
- Abstract
A series of scalarane sesterterpenes were prepared using heteronemin (1) as a primary precursor. Combined with the scalarane derivatives obtained from natural sources, a total of 22 antitubercular scalaranes were used to build QSAR models based in the 2D-QSAR and CoMFA approaches. Both models indicated the influences of substitutions in the vicinity of C-12 and C-16 of the scalaranes. A 2D-QSAR model suggested the necessity of hydrophilic functionalities on the peripherals with hydrophobic cores, and the lowering steric repulsion to improve the potential energy. This was complemented by the pictorial CoMFA model, which indicated the importance of the positive electrostatic with shortened steric extension crowning over C-12 and the lengthy negative functionalities extended from C-16.
- Subjects
COMPARATIVE molecular field analysis; QSAR models; MARINE natural products; POTENTIAL energy
- Publication
Scientia Pharmaceutica, 2022, Vol 90, Issue 3, p47
- ISSN
0036-8709
- Publication type
Article
- DOI
10.3390/scipharm90030047