Patterned graphene: An effective platform for adsorption, immobilization, and destruction of SARS-CoV-2 M^pro

To address the ongoing challenges posed by the SARS-CoV-2 and potentially stronger viruses in the future, the development of effective methods to fabricate patterned graphene (PG) and other precisely functional products has become a new research frontier. Herein, we modeled the "checkerboard" graphene (CG) and stripped graphene (SG) as representatives of PG, and studied their interaction mechanism with the target protein (M^pro) by molecular dynamics simulation. The calculation results on the binding strength and the root mean square deviation values of the active pocket revealed that PG is an effective platform for adsorption, immobilization, and destruction of M^pro. Specifically, CG is found to promote disruption of the active pocket for M^pro, but the presence of "checkerboard" oxidized regions inhibits the adsorption of M^pro. Meanwhile, the SG can effectively confine M^pro within the non-oxidized strips and enhances their binding strength, but doesn't play well on disrupting the active pocket. Our work not only elucidates the biological effects of PGs, but also provides guidance for their targeted and precise utilization in combating the SARS-CoV-2.