Abstract

Ebrahim Balali^1*, Masoome Sheikhi²

DOI : http://dx.doi.org/10.13005/ojc/300319

The unique structure of adamantane is reflected in its highly unusual physical and chemical properties, which can have many applications including drug design and drug delivery. Tripeptide Tyr-Aaa-Gly is methionine-enkephalin analogues [Aaa = (R,S)-(1-adamantyl)glycine]. In this research, according to Quantum-mechanical calculations nuclear, shielding parameters of Tripeptide Tyr-Aaa-Gly, such as chemical shift isotropic value (σ_iso) and the anisotropy shielding (σ_aniso , ∆σ), and other parameter such as δ, η and atomic charge water have been taken into account using GIAO method at the HF method with the 3-21G, 6-31G and 6-31G* basis sets and at the B3LYP method with the 3-21G, 6-31G and STO-3G basis sets in the gas phase and in different solvents such as, DMSO, methanol, ethanol and dichloromethane.

Tripeptide Tyr-Aaa-Gly; adamantane; enkephalin; gas phase; solvent effect

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