FIGURE 2.

2D and 3D representation of molecular interaction between the M^pro of COVID-19 (PDB ID: 5R7Y) and sesamin compound (CID_72307): (A) 3D structure presentation of sesamin; (B) Molecular docking complex of a crystal structure of M^pro with sesamin molecule, docked using AutoDock implemented in PyRx package; (C) close view of pocket with sesamin structure in the stick model colored by atom types, yellow dashed lines represent the hydrogen bond networks; (D) 2D representation of different types of interactions with sesamin including van der Waals, conventional hydrogen bond, carbon hydrogen bond, Pi–sigma, and alkyl; (E) hydrophobicity surface representation of the overall structure of Mpro in complex with Sesamin; and (F) pocket view of sesamin binding with M^pro and the representation of residues involved in hydrogen bond donor acceptor. The docking complex of M^pro with sesamin was rendered in different CPK using UCSF Chimera, Discovery Studio, and PyMol.