A DFT study on the adsorption behavior of antiviral Favipiravir drug on BnNn (n=12, 16, 20, and 24) nanocages: The size effect

The adsorption behavior of antiviral drug Favipiravir (FPV) on BnNn (n = 12, 16, 20, and 24) surface has been systemically investigated by analyzing the geometric, electronic, and optical properties of FPV@BnNn (n = 12, 16, 20, and 24) complexes. It is observed that FPV tends to combine with the boron atoms of four-membered ring of BnNn via its nitrogen atom, forming the new B-N bonds with strong polar covalent characteristics. Our results reveal that the lengths of these newly formed bonds are gradually elongated along with the increasing size of BnNn nanocages, resulting in the gradually weakened strength of these bonds as well as the reduced adsorption energies of FPV@BnNn. As a result, the recovery time of FPV from BnNn (n = 12, 16, 20, and 24) reduces as the size of BnNn increases, indicating that the desorption of FPV from BnNn can be tuned by selecting proper nanocage with specific size. Moreover, similar dependence rule of adsorption energies on the BnNn cage size is also found for the antitumor 5-Fluorouracil (5Fu) and antituberculous isoniazid (INH) drugs. It is highly hoped this work could provide meaningful guidance for the design of novel drug delivery systems based on the BnNn nanocages, and encourage experimental trials to select appropriate BN nanomaterials for the delivery of various drugs. (C) 2022 Elsevier B.V. All rights reserved.