We chose the porous organic cage, created by Kim et al. and known as porphyrin box PB-1, for the initial supramolecular scaffold, and modelled it for entrapment of substrate and stability of HM1 using the flowchart in Figure . The detailed description of the modelling procedure is discussed in Text S1 of the supplementary material. Interestingly, such post synthetic substitutions and insertion of the covalent groups in the cage has been validated in experiments by Yusran et al. The PB-1 was optimized with AM1 semi-empirical theory . The parameters for PB-1 cage were generated using the antechamber module of Amber20 for GAFF2 parameters 48 for a QM-optimized geometry at the AM1 level of theory. The parameters for oxidant HM1 were prepared by the MCPB.py program, a python-based metal parameter builder used to generate a forcefield for the metal center of the protein, employing the bonded model approach . Again, the partial atomic charges and missing parameters for tetralin (TLN) substrate were obtained from the RESP charge fitting method for the QM-optimized geometry at the HF/6-31G* level of theory . After docking the HM1 & TLN inside the so-created cages, all the complexes were solvated in a rectangular box of CHCl3 solvent molecules with a 10 Å cutoff from the supramolecular cage boundary using the CHCl3BOX using leap module.