Abstract
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.
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