Table 1 Binding energies (B/E) of compounds against SARS-CoV-2 spike protein
ACE/ACE 2 inhibitors/derivatives | B/E (Kcal/mol) | Non-flavonoid Phenolics | B/E (Kcal/mol) | Flavonoids | B/E (Kcal/mol) | Terpenes | B/E (Kcal/mol) | Alkaloids | B/E (Kcal/mol) |
|---|---|---|---|---|---|---|---|---|---|
Captopril | − 5.3 | 2-methoxy-6-(all trans-nonaprenyl)phenol | − 5.5 | Quercetin | − 6.7 | Rediocide A | − 8.0 | Mesulergine | − 7.5 |
Lividomycin A | − 6.6 | ||||||||
Lividomycin B | − 6.9 | ||||||||
Captopril disulphide | − 5.7 | 2-polyprenylphenol | − 6.1 | Cudraflavone | − 7 | α-pinene | − 5.1 | Daphane | − 6.2 |
3-acetylthioisobutyric acid | − 4.5 | 3,5-dimethyl-4-(methylSulfanylphenol) | − 5.2 | Artocarpin | − 7.2 | β-pinene | − 6.1 | 3-pyridylacetic acid | − 5.6 |
Benazepril | − 5.3 | 4-methylaminophenol | − 5.1 | Papyriflavonol | − 7.2 | Nerol | − 4.1 | Precondylocarpine acetate | − 6.9 |
Benazepril (1 +) | − 6.8 | Thymol | − 5.9 | 7-hydroxyflavone | − 7.2 | Farnesol | − 5.4 | Dihydro precondylocarpine acetate | − 6.3 |
Zofenoprilat | − 5.8 | ||||||||
Benazepril hydrochloride | − 6.1 | Propofol | − 5.5 | Galangin | − 6.8 | Phytol | − 5.8 | 5-aminopentanal | − 3.4 |
Benazeprilat | − 6.8 | stilben-4-ol | − 7.1 | Primetin | − 7.3 | Phytolaccoside B | − 7.1 | Dehydrosecodine | − 5.8 |
Enalapril | − 5.7 | Triclosan | − 5.6 | Scutellarein | − 7.6 | α-ionone | − 6.0 | Secodine | − 6.1 |
Enalapril malate | − 4.7 | Aspergillusene | − 5.2 | Tangeratin | − 5.8 | β-ionone | − 6.1 | Lupanine | − 6.2 |
Enalaprilate (anhydrous) | − 6.7 | bisphenol F diglycidylether | − 5.7 | Cirsiliol | − 6.5 | Dehydrovomifoliol | − 5.2 | Hapalindole | − 7.8 |
Enalaprilat dehydrate | − 1.9 | 2-acetylphenol | − 6 | Cirsilineol | − 7.5 | Linalool | − 4.2 | ||
Fosinopril | − 7.1 | 2-ethoxyphenol | − 4.7 | Nevadensin | − 6.1 | Geranylacetate | − 4.4 | ||
Fosinopril (1-) | − 7.2 | mycophenolic acid | − 6.8 | Quercetagetin | − 7 | ||||
Fosinoprilat | − 5.6 | Neotriptophenolide | − 6.6 | Robinetin | − 7.7 | ||||
Lisinopril | − 5.4 | 2,3,4,5-tetrachlorophenol | − 5.5 | Sinensetin | − 6.2 | ||||
Lisinopril dehydrate | − 1.9 | 2-acetamidophenolsulfate (1-) | − 5.1 | Tectochrysin | − 7.5 | ||||
Frutinone A | − 7.1 | ||||||||
Moexipril | − 7 | 2-acetamidophenolsulfate | − 5.3 | Violanthin | − 7.7 | ||||
Methyl-1-methyl-5-oxo-prolinate | − 4.7 | Narirutin | − 8.0 | ||||||
Pelargonidine 3-O-rutinoside betaine | − 7.6 | ||||||||
Moexipril hydrochloride | − 6.2 | Triptophenolide methylether | − 6.5 | Wogonin | − 6.9 | ||||
Quinapril | − 6.9 | 2,3,6-trichloro-4-hydroxyphenolate | − 5.2 | Meta-hydroxylphenylhydracrylic acid | − 5.4 | ||||
Quinapril hydrochloride | − 5.8 | ||||||||
− 5.8 | |||||||||
Quinapril (1 +) | − 6.2 | Isoharmnetin-3-o-rutinoside | − 7.1 | ||||||
Quinaprilat | − 6.8 | ||||||||
Cys-Pro | − 4.4 | ||||||||
Novacine | − 7.3 |