Table 5.

Comparison of different blockers for Mpro of SARS-CoV-2, blockers' structures, and software used for docking.

Compound	Chemical structure	Target	Software	Ref.
Telaprevir		Mpro	MOE software package, MD by Schrödinger, Maestro software	[127]
Boceprevir		Mpro	MD by GROMACS and Schrödinger, AutoDock Vina	[128]
Beclabuvir		Mpro	Autodock vina & SMINA Pymol & Rasmol	[1]
Compound 621		Mpro	AutoDock Vina, AMBER 18 simulation package	[3]
Paritaprevir		Mpro	AutoDock Vina, AMBER 18 simulation package	[3,12]
Simeprevir		Mpro	AutoDock Vina, AMBER 18 simulation package	[3,11]
Atazanavir		Mpro	Autodock tools	[16,129]
Efavirenz		Mpro	AutoDock Vina	[130]
Grazoprevir		Mpro	AutoDock Vina, MD by GROMACS	[131]
Ritonavir		Mpro	mathematical pose (MathPose), mathemat ical deep learning (MathDL)	[14]
Bortezomib		Mpro	mathematical pose (MathPose), mathemat ical deep learning (MathDL)	[14]
Carfilzomib		Mpro	Schrodinger, AMBER, Glide7 flexible docking program	[19]
Valrubicin		Mpro	Schrodinger, AMBER, Glide7 flexible docking program	[19]
Pitavastatin		Mpro	PyMol, SMINA forked of AutoDock Vina	[47]
Perampanel		Mpro	PyMol, SMINA forked of AutoDock Vina	[47]
Curcumin		Mpro	Glide docking module of Maestro, OPLS3e force field, CovDock module of Schrödinger Suite, MD by GROMACS	[132]
ZINC03231196		Mpro	Maestro software, MD by AMBER16	[133]
Nirmatrelvir		Mpro		[134]