Table 1.

Top-ranking hits identified by the virtual screening and other promising small molecules

No.	Compound	Structure	Source	Deep binding site			Shallow binding site			Comment
				XP Score	MMGBSA score	MD	XP Score	MMGBSA score	MD
1	Esculin		Drugbank	− 6.883	− 29.24	Stable				Vast-Protective agent, antioxidant and anti-inflammatory (Wishart et al. 2018)
2	Cidofovir		Drugbank	− 5.776	− 16.53	Stable				Anti-viral (Wishart et al. 2018)
3	Mesalazine		Drugbank	− 5.146	− 20.74	Not stable				Anti-inflammatory agent (Wishart et al. 2018)
4	Lactose		Drugbank	− 11.16	− 40.72	Not stable				It is a disaccharide of glucose and galactose. Used as a nutrient supplement (Wishart et al. 2018)
5	FAD		Drugbank	− 7.895	− 52.47	Not stable	− 5.643	− 40.25	Not stable	Used in ophthalmic treatment for vitamin B2 deficiency (Wishart et al. 2018)
6	Salmeterol		Drugbank	− 5.69	− 47.8	Not stable				Beta-2 adrenergic receptor agonist. Used in treatment of asthma and COPD (Wishart et al. 2018)
7	Zinc gluconate		Drugbank	− 8.525	− 18.19	Not stable				Treating diarrheal episodes in children and reduced duration of common cold (Wishart et al. 2018)
8	Salbutamol		Drugbank	− 5.097	− 40.86	Not stable				A short-acting, beta-2 adrenergic receptor agonist (Wishart et al. 2018)
9	Fenoterol		Drugbank	− 6.543	− 45.18	Not stable				Adrenergic beta-2 receptor agonist (Wishart et al. 2018)
10	Nelarabine		Drugbank	− 6.307	− 36.86	Not stable				Anti-neoplastic agent (Wishart et al. 2018)
11	Ioxilan		Drugbank	− 8.451	− 35.28	Not stable				Tri-iodinated diagnostic contrast agent (Wishart et al. 2018)
12	Edoxudine		Drugbank	− 5.941	− 33.63	Stable				Deoxy-thymidine analog and Anti-viral agent [26]
13	Floxuridine		Drugbank	− 5.125	− 33.27	Not stable				Anti-neoplastic and antimetabolite agent (Wishart et al. 2018)
14	Brivudine		Drugbank	− 5.8	− 30.61	Stable				Anti-viral (Wishart et al. 2018)
15	Remdesivir		Drugbank	− 5.795	− 40.01	Stable				Anti-viral agent, a potential treatment for Ebola and shown to be effective against COVID-19 (Wang et al. 2020; Wishart et al. 2018)
16	Ritonavir		Drugbank	− 2.778	− 27.75	Not stable	− 2.25	− 55.25	Not stable	Anti-viral agent (Wishart et al. 2018)
17	Brincidofovir		Drugbank	− 2.024	− 27.75	Not stable				Anti-viral agent (Wishart et al. 2018)
18	Galangin		Natural product	− 3.532	− 17.69	Not stable	− 2.278	− 22.99	Not stable	Dietary flavonoid having anticancer properties (Chen et al. 2019)
19	Glycyrrhizic Acid		Drugbank	− 4.609	− 23.59	Not stable	− 3.643	− 27.06	Stable	Anti-inflammatory, anti-diabetic, anti-oxidant, anti-tumor and anti-viral properties (Ming and Yin 2013)
20	SN00003849		Super natural database	− 6.295	− 51.08	Stable				Plant product
21	SN00220639		Super natural database	− 12.25	− 50.79	Not stable	− 10.59	− 67.94	Not stable	Plant product
22	SN00103215		Super natural database	− 5.264	− 47.66	Not stable				Plant product
23	SN00003832		Super natural database	− 6.308	− 47.03	Stable				Plant product
24	SN00216190		Super natural database	− 7.78	− 46.11	Stable				Plant product
25	Acarbose		Drugbank				− 8.365	− 28.35	Stable	Anti-diabetic (Wishart et al. 2018)
26	Omadacycline		Drugbank				− 6.025	− 35.52	Not stable	Antibiotic (Wishart et al. 2018)
27	Iopromide		Drugbank				− 4.73	− 31.58	Stable	Used as a contrast agent (Wishart et al. 2018)
28	SN00037405		Super natural database				− 9.177	− 61.45	Not stable	Plant product
29	SN00161170		Super natural database				− 6.676	− 57.94	Not stable	Plant product
30	SN00038342		Super natural database				− 6.066	− 51	Not stable	Plant product
31	SN00156190 (Gingerenone)		Super natural database	− 4.39	− 22.27	Not done	− 2.578	− 36.38	Not done	Anti-obesity, Anti-inflammatory and antibiotic (Suk et al. 2017; Rampogu et al. 2018)
32	SN00002189 (Shogaol)		Super natural database	− 2.64	− 36.18	Not done				Anticancer, anti-oxidant, antimicrobial, anti-inflammatory anti-allergic and antibiotic (Rampogu et al. 2018; Semwal et al. 2015)

Molecules marked in bold have been discussed in the text.