Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemic

Applied Biological Chemistry

Table 2 Molecular docking (extra-precision, XP) and free energy (Prime/MM-GBSA) parameters for the most promising inhibitors of SARS-CoV-2 3CLpro

S. no	Compound ID	XP docking score (kcal mol⁻¹)	Glide g-score (kcal mol⁻¹)	Glide e-model (kcal mol⁻¹)	Glide energy (kcal mol⁻¹)	Prime/MM-GBSA (kcal mol⁻¹)
1	BZ004	− 5.804	− 6.037	− 75.022	− 61.010	− 39.25
2	GA004	− 8.073	− 8.073	− 92.771	− 68.680	− 51.01
3	GA005	− 6.560	− 6.560	− 78.373	− 61.810	− 42.35
4	GA006	− 8.832	− 8.832	− 90.809	− 68.794	− 49.67
5	GA007	− 7.858	− 7.858	− 83.276	− 69.594	− 38.65
6	RC002	− 8.776	− 8.234	− 63.993	− 39.208	− 54.38
7	RL497	− 6.236	− 6.240	− 51.698	− 37.200	− 50.12
8	RP011	− 4.897	− 4.970	− 37.964	− 27.338	− 47.25
9	RR019	− 6.142	− 6.536	− 80.199	− 61.819	− 37.64