3D-QSAR studies of latrunculin-based actin polymerization inhibitors using CoMFA and CoMSIA approaches.

ABSTRACT: The marine-derived macrolide latrunculins A and B, from the Red Sea sponge Negombata magnifica, are known to reversibly bind actin monomers, forming 1:1 complex with G-actin, disrupting its polymerization. Latrunculins have remarkable physiological properties and widely used as biochemical markers. Nevertheless, no QSAR studies have been developed for any kind of actin disruptors. In the present study, Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) implemented in the SYBYL software packages were used to develop predictive 3D-QSAR models. Two alignment strategies were used to fit analyzed molecules to a suitable conformational template. By means of the SYBYL multifit alignment function, the best CoMFA and CoMSIA results presented

SUBMITTER: Khanfar MA 

PROVIDER: S-EPMC2918725 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature