Effects of chlorpromazine drug on DPPC lipid: Density functional theory study

ABSTRACT

This work reports the interaction between neuroleptic drug, chlorpromazine, with dipalmitoylphosphtidylcholine (DPPC) lipid. Density functional theory was applied to assess the changes caused by chlorpromazine (CPZ) and to specify the exact location of the drug in the lipid. It is found that the incorporation of drugs in DPPC causes a concentration dependent increase of the membrane fluidity and they interact strongly with both the lipophilic part and the polar head group of the phospholipids. The results obtained from molecular electrostatic potential surface have shown that the amino groups interact with the negatively charged phosphate groups of the phospholipid molecules and the aromatic rings are directed towards the hydrophobic interior of the phospholipid membrane. The calculated HOMO and LUMO energy gap explains the charge transfer phenomenon within the molecule.

KEYWORDS:

• Chlorpromazine
• DPPC
• IR
• Raman
• DFT

Acknowledgments

Soni Mishra thanks Graphic Era Hill University for support and assistance for carrying out this work. Abhishek Kumar Mishra acknowledges SEED grant from University of Petroleum and Energy Studies.

Disclosure statement

No potential conflict of interest was reported by the authors.