In silico design of a peptidomimetic carrier for levodopa

Ab initio molecular orbital calculations at the Hartree Fock level utilizing 6-31G basis set have been performed on small cyclic peptides and peptidomimetic compounds to explore their utility as carriers of levodopa (L-3,4-dihydroxyphenylalanine) to enhance its brain bioavailability. A cyclic peptidomimetic compound with hydrophobic CH2NH backbone is suggested as possible carrier. This carrier is predicted to efficiently carry Levodopa held by non covalent interactions encompassed in its cyclic backbone without chances of expulsion before delivery inside brain. Carrier is expected to undergo passive diffusion alongwith the drug held inside. Once inside the brain, drug may be delivered enzymatically or non enzymatically.