3D- and 2D-QSAR models' study and molecular docking of novel nitrogen-mustard compounds for osteosarcoma.

ABSTRACT: Background: The dipeptide-alkylated nitrogen-mustard compound is a new kind of nitrogen-mustard derivative with a strong anti-tumor activity, which can be used as a potential anti-osteosarcoma chemotherapy drug. Objective: 2D- and 3D-QSAR (structure-activity relationship quantification) models were established to predict the anti-tumor activity of dipeptide-alkylated nitrogen-mustard compounds. Method: In this study, a linear model was established using a heuristic method (HM) and a non-linear model was established using the gene expression programming (GEP) algorithm, but there were more limitations in the 2D model, so a 3D-QSAR model was introduced and established through the CoMSIA method. Finally, a series of new dipeptide-alkylated nitrogen-mustard compounds were

SUBMITTER: Zhuo W 

PROVIDER: S-EPMC10090277 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature