Investigation on graphdiyne nanosheet in adsorption of sorafenib and regorafenib drugs: A DFT approach

We investigated the electronic characteristics of graphdiyne nanosheet (Gdn-NS) using first-principles calculation. The Gdn-NS possesses the energy gap value of 0.52 eV. Also, the binding of sorafenib and regorafenib drugs have been studied by adsorption energy, charge transfer including energy gap variation. Also, the quantum molecular descriptor (QMD) such as chemical hardness, electrophilicity, and electronic chemical potential of sorafenib and regorafenib drugs on graphdiyne complex are explored. The density of states (DOS) spectrum shows the deviation in the spectrum peaks upon binding of the drug on graphdiyne sheet. The magnitude of solvation energy is moderate and reveals the solubility of the proposed drugs in the water medium. The sorafenib and regorafenib drug release to the expected target cell is studied based on protonation. Upon protonation of sorafenib and regorafenib drugs, the bond became a weak hydrogen type bond between graphdiyne sheet and drugs and released to the target cell. The findings of the proposed research reveal that the Gdn-NS can be used as a drug carrier vehicle to administer the drug to cancer affected cells. (C) 2019 Elsevier B.V. All rights reserved.