Antioxidant Properties of Substituted Thymols and Their Adsorption on Aluminum Phosphide (AlP) Nanotube (8,0) as Controlled Drug Delivery Device: Theoretical Study in Gas Phase and Ethanol

作者：Meysam Najafi^*

来源：Chinese Journal of Structural Chemistry, 2017, 36(2): 197-203.

DOI：10.14102/j.cnki.0254-5861.2011-1327

• drug delivery
• AlP nanotube
• thymol
• substituent and ethanol

We have studied the adsorption of thymol derivatives on AlP-nanotube surface by using density functional calculations in gas phase. Also the antioxidant activity of thymol was investigated in gas phase and ethanol. The effects of NMe2, OEthyl and Me substituents on the antioxidant activity and adsorption ability of thymol on AlP-nanotube were investigated. Results show that AlP-nanotube can effectively interact with substituted thymols, so their adsorptions are exothermic and experimentally possible from the energetic viewpoint. Results also show that, replacing NMe2 group in the x position of thymol may be a good strategy to improve the sensitivity of thymol toward AlP-nanotube surface. The NMe2 and OEthyl substitutions decrease the BDE and IP values and increase the antioxidant activity of thymol. The BDE and IP values of thymols have linear dependencies with corresponding E-ad values. These can be utilized to select novel thymol derivatives with higher antioxidant activity and drug delivery ability.

• 出版日期2017-2-15