In this research,a density functional theory(DFT)calculation was performed for investigation adsorption behavior of the anticancer drug Vemurafenib on BNNT(5,5-9)by using the M06-2X/6-31 G*level of theory in the solve...In this research,a density functional theory(DFT)calculation was performed for investigation adsorption behavior of the anticancer drug Vemurafenib on BNNT(5,5-9)by using the M06-2X/6-31 G*level of theory in the solvent water.The electronic spectra of the Vemurafenib drug,BNNT(5,5-9)and complex BNNT(5,5-9)/Vemurafenib in solvent water were calculated by Time Dependent Density Functional Theory(TD-DFT)for the study of adsorption effect.The non-bonded interaction effects of the Vemurafenib drug with BNNT(5,5-9)on the electronic properties,natural charges and chemical shift tensors have been also detected.The results display the change in title parameters after process adsorption.According to the natural bond orbital(NBO)results,the molecule Vemurafenib and BNNT(5,5-9)play as both electron donor and acceptor at the complex BNNT(5,5-9)/Vemurafenib.On the other hand,the charge transfer occurs between the bonding,antibonding or nonbonding orbitals in two molecules drug and BNNT.As a consequence,BNNT(5,5-9)can be considered as a drug delivery system for the transportation of Vemurafenib as anticancer drug within the biological systems.展开更多
基金supported by the National Academy of Sciences of Belarus。
文摘In this research,a density functional theory(DFT)calculation was performed for investigation adsorption behavior of the anticancer drug Vemurafenib on BNNT(5,5-9)by using the M06-2X/6-31 G*level of theory in the solvent water.The electronic spectra of the Vemurafenib drug,BNNT(5,5-9)and complex BNNT(5,5-9)/Vemurafenib in solvent water were calculated by Time Dependent Density Functional Theory(TD-DFT)for the study of adsorption effect.The non-bonded interaction effects of the Vemurafenib drug with BNNT(5,5-9)on the electronic properties,natural charges and chemical shift tensors have been also detected.The results display the change in title parameters after process adsorption.According to the natural bond orbital(NBO)results,the molecule Vemurafenib and BNNT(5,5-9)play as both electron donor and acceptor at the complex BNNT(5,5-9)/Vemurafenib.On the other hand,the charge transfer occurs between the bonding,antibonding or nonbonding orbitals in two molecules drug and BNNT.As a consequence,BNNT(5,5-9)can be considered as a drug delivery system for the transportation of Vemurafenib as anticancer drug within the biological systems.
