3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7.

ABSTRACT: Global prevalence of breast cancer and its rising frequency makes it a key area of research in drug discovery programs. The research article describes the development of field based 3D-QSAR model based on human breast cancer cell line MCF7 in vitro anticancer activity, which defines the molecular level understanding and regions of structure-activity relationship for triterpene maslinic acid and its analogs. The key features such as average shape, hydrophobic regions and electrostatic patterns of active compounds were mined and mapped to virtually screen potential analogs. Then, field points based descriptors were used to develop a 3D-QSAR model by aligning known active compounds onto identified pharmacophore template. The derived LOO validated PLS regression QSAR model showed acceptable r<

SUBMITTER: Alam S 

PROVIDER: S-EPMC5519539 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature