Study on Sensitivity and Drug Loading Characteristics of Graphene‐like BN Nanosheets to Indomethacin Based on DFT

Abstract

AbstractThe sensitivity and the drug loading characteristics of the doped BN nanosheet (BNNS) to indomethacin (INDO), a analgesic, anti‐inflammatory and antipyretic drug, were studied by using density functional theory. The adsorption energy calculated results show that the pristine BNNS can't be used to detect INDO, so that it can't be used as a potential efficient sensing materials to INDO. C, Si, Al, Ga doping enhances the absolute value of adsorption energy, and the recovery time is acceptable in practical application. All the elements studied (C, Si, Al, Ga, P, Cl) narrow the effective band gap, resulting in an increase of the electrical conductivity of INDO/BNNS complexes. These findings indicate the suitable doping improves the sensitivity of BNNS as sensing material to INDO, Si is the most efficient element. The INDO load on BNNS can be increased by the C, Si, Al, Ga doping. The sustained or controlled release of the INDO may be achieved by adjusting the doping of BNNS. Analysis of global reactivity descriptors show that the C, Si doping leads to the most reactive complexes. The solubility of INDO/doped BNNS complex can be modulated by the doping, and therefore BNNS can be as the carriers for poorly water‐soluble drugs. Comprehensive consideration of the adsorption energy, global reactivity descriptors and solubility, it is concluded that Si doped BNNS is most suitable as an INDO carrier.These results encourage a further investigation of BN nanosheet as a drug nanocarrier.