Raval, BhargavSrivastav, Amit KumarGupta, Sanjeev K.Kumar, UmeshMahapatra, S.K.Gajjar, P.N.Banerjee, I.2024-01-212024-08-132024-01-212024-08-132020-09-11739110210.1080/07391102.2020.1817788http://10.2.3.109/handle/32116/3631Our work investigates the interaction of synthesized graphene with the SARS-CoV-2 virus using molecular docking and molecular dynamics (MD) simulation method. The layer dependent inhibitory effect of graphene nanosheets on spike receptor-binding domain of 6LZG, complexed with host receptor i.e. angiotensin-converting enzyme 2 (ACE2) of SARS-CoV-2 was investigated through computational study. Graphene sample was synthesized using mechanical exfoliation with shear stress and its mechanism of inhibition towards the SARS-CoV-2 virus was explored by molecular docking and molecular dynamics (MD) simulation method. The thermodynamics study for the free binding energy of graphene towards the SARS-CoV-2 virus was analyzed. The binding energy of graphene towards the virus increased with an increasing number of layers. It shows the highest affinity of ?17.5 Kcal/mol in molecular docking while ?Gbinding is in the order of ?28.01 � 0.04 5 Kcal/mol for the seven-layers structure. The increase in carbon layers is associated with an increasing number of edge sp3 �type carbon, providing greater curvature, further increase the surface reactivity responsible for high binding efficiency. The MD simulation data reveals the high inhibition efficiency of the synthesized graphene towards SARS-CoV-2 virus which would help to design future in-vitro studies. The graphene system could find potential applications in personal protective equipment and diagnostic kits. Communicated by Ramaswamy H. Sarma. � 2020 Informa UK Limited, trading as Taylor & Francis Group.en-USbinding affinityCoronavirusGibbs free energygrapheneMD simulationArticlehttps://www.tandfonline.com/doi/full/10.1080/07391102.2020.1817788