Table 2.

Result of virtual screening (on the basis of Docking score), Glide score and MMGBSA against different grids.

Grid number	Ligand Name	Docking Score	Glide Score	MMGBSA
Grid 1	Acarbose	−9.948	−10.054	−58.104
	Lactulose	−8.943	−8.943	−42.12
	Riboflavin	−6.779	−6.779	−54.187
	Mitoxantrone	−5.988	−5.988	−58.173
	Cangrelor	−5.786	−5.8	−42.741
	Miglitol	−5.709	−5.754	−29.972
	Isoetharine	−5.614	−5.614	−31.623
	Epinephrine	−5.586	−5.598	−30.399
	Xanthinol	−5.561	−5.638	−34.219
	Kanamycin	−5.419	−5.567	−34.476
	Fenoterol	−5.102	−5.116	−39.063
Grid 2	Cangrelor	−6.324	−6.338	−43.164
	Diosmin	−5.834	−5.834	−49.239
	Amphotericin B	−5.746	−5.784	−53.656
	Leucovorin	−5.559	−5.559	−36.434
	Amikacin	−5.399	−5.463	−47.89
	Levomefolic acid	−5.3	−5.316	−40.358
	Caspofungin	−5.272	−5.28	−57.793
	Fenoterol	−4.399	−4.413	−42.208
Grid 3	Pantethine	9.889	−9.889	−79.537
	Cytarabine	6.583	−6.583	−38.072
	Ferrous ascorbate	−6.467	−6.467	−26.162
	Calcium ascorbate	−6.394	−6.394	−23.709
	Ascorbic acid	−6.269	−6.269	−23.428
	Ribavirin	−5.925	−5.925	−32.866
	Norepinephrine	−5.743	−5.76	−32.787
	Lamivudine	−5.512	−5.512	−22.296
	Levosalbutamol	5.465	−5.465	−30.357
	Epinephrine	−5.361	−5.373	−30.305
	Azacitidine	−5.353	−5.77	−28.749
	Pirbuterol	−5.211	−5.574	−36.495
	Isoprenaline	−5.042	−5.042	−36.95
Grid 4 (Site 1 + Site 2)	Diosmin	−7.488	−7.488	−45.818
	Mitoxantrone	−6.329	−6.329	−59.905
	Amikacin	−6.213	−6.277	−41.141
	Cangrelor	−5.582	−5.596	−29.969
	Fenoterol	−5.346	−5.36	−49.499
	Ribavirin	−5.345	−5.345	−28.821
	Gluconolactone	−5.129	−5.129	−32.239
	Vidarabine	−5.094	−5.094	−36.665
Grid 5 (site 2 + site 3)	Norepinephrine	−6.375	−6.393	−32.356
	Miglitol	−6.293	−6.337	−23.833
	Nystatin	−6.239	−6.278	−47.004
	Tenapanor	−6.203	−6.258	−78.259
	Sodium ascorbate	−5.856	−5.856	−18.563