Investigation on Electronic Tuning and Molecular Recognition of Novel Amide Derivatives as Potent Anticancer Agents
Ranjini Jenifer H., Balamurali M.M.Introduction:
Amide linkages serve as essential scaffolds with inherent pharmacophoric features that significantly influence molecular recognition and chemical stability. In this study, a series of amide derivatives were identified and evaluated for their electronic properties as well as their anticancer drug potential.
Methods:
Various experimental and computational methods were employed to investigate the electronic properties, while the antibacterial, antioxidant, and anticancer evaluations were conducted to explore their potential biological applications.
Results:
Photophysical investigations revealed a prominent solvatochromic effect, further supported by density functional theory (DFT) calculations. The bioactivity studies demonstrated significant binding affinities towards proteins. In addition, these molecules exhibited strong antioxidant and antibacterial activities. Their anticancer potential was assessed through docking and dynamic simulations.
Discussion:
Electronic property evaluations confirmed intramolecular charge transfer characteristics accompanied by a significant increase in dipole moments upon excitation. Furthermore, computational molecular docking and molecular dynamics simulations performed against the PARP enzyme (a key anti-cancer target) revealed that these molecules possess strong potential as anti-cancer agents.
Conclusion:
The results identified compounds 6c, 6d, and 6k as highly potent candidates. These derivatives maintained stable binding configurations within the active site, underscoring their potential as multi-target agents in cancer research.