Facile and Novel Synthetic Approach, Molecular Docking, Molecular Dynamics, and Drug-Likeness Evaluation of 9-Substituted Acridine Derivatives as Dual Anticancer and Antimicrobial Agents

Abstract

This comprehensive study presents a novel synthetic approach for 9-substituted acridine derivatives with dual therapeutic activity as anticancer and antimicrobial agents. The research combines synthetic chemistry, computational molecular docking, molecular dynamics simulations, and drug-likeness evaluation to develop promising pharmaceutical candidates.

Key Research Highlights

• Novel and efficient synthetic methodology for acridine derivatives
• Comprehensive molecular docking studies with target proteins
• Advanced molecular dynamics simulations for stability assessment
• Drug-likeness evaluation using computational tools
• Dual therapeutic activity: anticancer and antimicrobial properties
• Structure-activity relationship analysis

Scientific Impact

The development of dual-action therapeutic agents addresses the growing need for multifunctional drugs that can combat both cancer and infectious diseases. This research provides valuable insights into acridine-based drug design and offers potential candidates for further pharmaceutical development.

Computational Methodology

The study employs state-of-the-art computational techniques including molecular docking to predict binding affinities, molecular dynamics simulations to assess stability, and ADMET predictions to evaluate drug-like properties.