Imperative persistent interaction analysis of anticancer noscapine-ionic liquid with calf thymus DNA.

Area of Science:

• Medicinal Chemistry
• Biophysical Chemistry
• Computational Chemistry

Background:

• Noscapine, an opium poppy alkaloid, is a potential anticancer agent.
• Ionic liquids offer unique properties for drug delivery and interaction studies.
• Understanding drug-DNA interactions is crucial for developing targeted cancer therapies.

Purpose of the Study:

• To investigate the interaction mechanism between noscapine-based ionic liquid [Pip-Nos]OTf and ct-DNA.
• To evaluate the binding affinity and mode of interaction using spectroscopic and computational methods.
• To assess the potential of [Pip-Nos]OTf as a future anticancer therapeutic agent.

Main Methods:

• UV-visible absorption spectroscopy
• Fluorescence spectroscopy
• Circular Dichroism (CD) spectroscopy
• Ethidium bromide (EB) competitive assay
• Ionic strength study
• Molecular docking and dynamics simulations

Main Results:

• Spectroscopic studies indicated groove binding of [Pip-Nos]OTf to ct-DNA, with hypochromic shifts and fluorescence enhancement.
• EB competitive assay and ionic strength studies ruled out intercalation and electrostatic binding.
• CD analysis confirmed the groove binding mode.
• Molecular docking revealed a strong binding affinity (-41.47 kJ/mol) with stable hydrogen and hydrophobic interactions.
• Molecular dynamics simulations demonstrated the stability of the [Pip-Nos]OTf-ct-DNA complex.

Conclusions:

• [Pip-Nos]OTf exhibits a strong groove binding interaction with ct-DNA.
• The binding is characterized by significant binding energy and multiple molecular forces.
• These findings highlight the potential of [Pip-Nos]OTf in cancer therapeutics due to its potent interaction with ct-DNA.