Table 6.

Structures and calculated free binding energies (∆G_B, in kcal/mol) of the fifteen selected MNPs, one from in-house MNPs (hydroxydebromomarinone), two from MNPs pharmaceutical pipeline (nelarabine and fludarabine), and the positive (nelfinavir and lopinavir) and negative (allicin) controls, using two sets of search space coordinates.

Code	Chemical Structure	Structural Category	Natural Source	Prob_A	∆GB (kcal/mol)
22947654 1		carbazole	marine derived bacteria	0.42	−9.9 6/−7.6 7
22947655 1		carbazole	marine derived bacteria	0.42	−9.9 6/−7.6 7
22435742 1		anthraquinone	marine derived bacteria	0.42	−9.4 6/−7.8 7
22435744 1		anthraquinone	marine derived bacteria	0.41	−9.4 6/−7.8 7
30380251 1		phenoxazinone	marine derived bacteria	0.68	−9.1 6/−6.9 7
19600610 1		quinoxaline	marine derived bacteria	0.62	−8.9 6/−8.9 7
22435741 1		anthraquinone	marine derived bacteria	0.40	−8.8 6/−7.8 7
7450892 1		benzo[f]pyrano[4,3-b]chromene	marine derived fungus	0.41	−8.4 6/−6.9 7
19384758 1		prenylated indole alkaloids	marine derived fungus	0.40	−8.4 6/−7.4 7
26845562 1		indoloditerpenes	marine derived fungus	0.41	−8.2 6/−6.9 7
19384759 1		prenylated indole alkaloids	marine derived fungus	0.39	−8.1 6/−7.3 7
22435737 1		anthraquinone	marine derived bacteria	0.41	−8.0 6/−7.0 7
30380253 1		phenoxazinone	marine derived bacteria	0.59	−8.0 6/−8.5 7
10714788 1		bromo deoxytopsentin	sponge	0.38	−7.6 6/−8.3 7
10720065 1		dibromodeoxytopsentin	sponge	0.38	−7.6 6/−8.5 7
PTM346F6F45 2		marinone	marine derived bacteria	0.30	−7.0 6/−5.5 7
nelarabine (Arranon®) 3		purine	sponge	0.31	−5.4 6/−5.5 7
fludarabine phosphate (Fludara®) 3		purine	sponge	0.31	−5.8 6/−6.5 7
nelfinavir 4		octahydro 1H-isoquinoline	---	---	−7.4 6/−6.7 7
lopinavir 4		2-oxotetrahydro pyrimidine	---	---	−6.5 6/−6.0 7
allicin 5		diallyl thiosulfinate	---	---	−3.3 6/−2.9 7

¹ Reaxys ID from the fifteen selected MNPs. ² In-house MNPs library. ³ MNPs clinical pipeline library. ⁴ Positive controls. ⁵ Negative control. ⁶ M^pro enzyme: center X: −36.149 Y: −3.796 Z: 45.045. ⁷ M^pro enzyme: center X: −12.806 Y: 18.646 Z: 65.607.