In Silico Approach to Design of New Multi-Targeted Inhibitors Based on Quinoline Ring with Potential Anticancer Properties.

ABSTRACT: Searching for new anticancer drugs is a significant challenge for the medical community due to the current limitations of existing treatments. The primary objective of this study was to design and optimize multi-targeted drug candidates based on a quinoline scaffold. In this paper, we adopt various in silico techniques, including molecular docking, molecular dynamics simulations, and ADMET property modeling, to predict the binding affinity and interactions of 7-ethyl-10-hydroxycamptothecin derivatives with multiple biological targets. The interactions of these compounds with three potential molecular targets, topoisomerase I, bromodomain-containing protein 4, and ATP-binding cassette sub-family G member 2 proteins, were analyzed. It has been previously proved that the inhibition of these m

SUBMITTER: Czyznikowska Z 

PROVIDER: S-EPMC12110963 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature