First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies.

ABSTRACT: Due to the high toxicity, poor efficacy and resistance associated with current anti-breast cancer drugs, there's growing interest in natural products (NPs) for their potential anti-cancer properties. Computational modelling of NPs to identify key structural features can aid in developing novel natural inhibitors. In this study, we developed statistically significant QSAR models based on NPs from the NPACT database, which have shown potential anticancer activity against the MCF-7 cancer cell lines. All the developed QSAR models were statistically robust, meeting both internal (R ²  = 0.666-0.669, R ² _adj  = 0.657-0.660, Q ² _Loo  = 0.636-0.638) and external (Q ^2</

SUBMITTER: Banjare L 

PROVIDER: S-EPMC11490471 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature