Table 4.

Details of binding free energies (± standard deviation) for deoxycylindrospermopsin-SARS-CoV-2 M^pro and deoxycylindrospermopsin-SARS-CoV-2 PL^pro complexes calculated using MM-PBSA method from 20 to 120 ns with 20 ns interval.

Complexes	Time (ns)	van der Waals energy (kcal/mol)	SASA energy (kcal/mol)	Electrostatic energy (kcal/mol)	Polar solvation energy (kcal/mol)	Binding energy (kcal/mol)
deoxycylindrospermopsin- SARS-CoV-2 protease Mpro	20	−40.68 ± 2.43	−3.77 ± 0.43	−8.92 ± 0.41	16.96 ± 1.23	−36.41 ± 2.04
	40	−42.90 ± 2.16	−3.96 ± 0.35	−9.24 ± 0.52	17.71 ± 1.34	−38.39 ± 1.69
	60	−44.33 ± 2.76	−4.08 ± 0.49	−9.53 ± 0.39	18.20 ± 1.10	−39.74 ± 2.54
	80	−46.04 ± 2.34	−4.14 ± 0.46	−9.74 ± 0.47	18.56 ± 0.87	−41.36 ± 2.40
	100	−49.73 ± 1.98	−4.21 ± 0.32	−9.84 ± 0.45	18.91 ± 0.73	−44.87 ± 2.02
	120	−50.38 ± 1.65	−4.25 ± 0.26	−9.98 ± 0.31	19.17 ± 0.56	−45.44 ± 1.66
deoxycylindrospermopsin- SARS-CoV-2 protease PLpro	20	−38.29 ± 2.63	−3.46 ± 0.34	−8.20 ± 0.56	15.58 ± 1.34	−34.37 ± 2.19
	40	−40.25 ± 2.45	−3.64 ± 0.27	−8.48 ± 0.61	16.27 ± 1.49	−36.1 ± 1.84
	60	−42.17 ± 2.58	−3.75 ± 0.36	−8.75 ± 0.43	16.72 ± 1.76	−37.95 ± 1.61
	80	−44.12 ± 2.32	−3.89 ± 0.41	−8.94 ± 0.52	17.05 ± 1.32	−39.9 ± 1.93
	100	−44.94 ± 2.15	−3.97 ± 0.32	−9.04 ± 0.41	17.37 ± 0.92	−40.58 ± 1.96
	120	−45.73 ± 1.79	−4.10 ± 0.21	−9.17 ± 0.36	17.61 ± 0.77	−41.39 ± 1.59