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61, suggesting that the protein is stable in a broad spectrum of temperatures. The predicted structure of RBD showed that it is a protein with a positive charge and a random coil structure (69.51%). Four ligands were modeled in this entry, including one N-acetyl-D-glucosamine (NAG), one glycerol (GOL), and two sulfate ions (SO4 ), to which ICG desires to bind in the molecular docking analysis. Conclusion Molecular modeling and simulation analysis showed that SARS-CoV-2-RBD could be a substrate for binding to ICG during aPDT to control the