Table 1.
Binding energy of W. somnifera phytochemicals against SARS-CoV-2 and human host targeted proteins with cutoff ≤ − 4.5 kcal/mole
| S. No. | PMID | Phytochemical | Group of compound | Binding energy kcal/mole |
|---|---|---|---|---|
| Human CD26 | ||||
| 1 | 10,190,763 | Quercetin-3-rutinoside-7-glucoside | Flavonoid | − 11.69 |
| 2 | 5,280,805 | Rutin | Flavonoid | − 9.49 |
| 3 | 5988 | 5-phospho-D-ribosylamine | Pentose phosphate | − 8.62 |
| 4 | 5,315,599 | Caffeoyl quinic acid | Polyphenol | − 7.91 |
| 5 | 595 | Cystine | Glucosinolates | − 7.48 |
| 6 | 189,702 | Sitoindoside X | Saponin | − 7.15 |
| 7 | 439,341 | Maltose | Sugar | − 7.14 |
| 8 | 11,850 | Dulcitol | Sugar alcohol | − 6.61 |
| 9 | 12,306,778 | Anahygrine | Alkaloid | − 6.39 |
| 10 | 5,280,343 | Quercetin | Flavonoid | − 6.37 |
| 11 | 44,423,097 | 17-Alpha-hydroxywithanolide D | Steroidal lactones | − 6.22 |
| 12 | 3,802,778 | Isochlorogenic acid B | Phenolics | − 6.04 |
| 13 | 443,143 | Anaferine | Alkaloid | − 6.01 |
| 14 | 92,987 | Pelletierine | Alkaloid | − 6.01 |
| 15 | 12,444,363 | Tropigline | Alkaloid | − 5.87 |
| 16 | 5810 | Hydroxyproline | Amino acid | − 5.8 |
| 17 | 1,201,543 | Cuscohygrine | Alkaloid | − 5.62 |
| 18 | 5,280,460 | Scopoletin | Coumarin | − 5.6 |
| 19 | 89,594 | Nicotine | Alkaloid | − 5.54 |
| 20 | 189,586 | Sitoindoside IX | Saponin | − 5.37 |
| 21 | 5862 | Cysteine | Amino acid | − 5.36 |
| 22 | 101,687,980 | Somnifericin | Alkaloid | − 5.18 |
| 23 | 8424 | Tropine | Alkaloid | − 5.1 |
| 24 | 449,293 | Psuedotropine | Alkaloid | − 5.1 |
| 26 | 1,794,427 | Chlorogenic acid | Phenolics | − 5.05 |
| 27 | 3931 | 9, 12-Octadecadienoic acid | Fatty acid | − 5.02 |
| 28 | 21,679,022 | Withanolide J | Steroidal lactones | − 4.94 |
| 29 | 21,606,678 | (18R)-Withaphysalin F | Steroidal lactones | − 4.79 |
| 30 | 101,281,365 | Withanolide Q | Steroidal lactones | − 4.54 |
| 31 | 5,742,590 | Sitogluside | Phytosterol-like compound | − 4.53 |
| 32 | 23,266,146 | Withanolide O | Steroidal lactones | − 4.5 |
| SARS-CoV-2 Spike protein | ||||
| 1 | 11,850 | Galactitol | Sugar alcohol | − 10.1 |
| 2 | 1,794,427 | Chlorogenic acid | Phenolics | − 9.92 |
| 3 | 10,190,763 | Quercetin-3-rutinoside-7-glucoside | Flavonoid | − 9.66 |
| 4 | 3,802,778 | Isochlorogenic acid B | Phenolics | − 8.51 |
| 5 | 5,280,805 | Rutin | Flavonoid | − 8.38 |
| 6 | 5,280,343 | Quercetin | Flavonoid | − 8.25 |
| 7 | 5,315,599 | Caffeoyl quinic acid | Polyphenol | − 8.21 |
| 8 | 5988 | 5-phospho-D-ribosylamine | Pentose phosphate | − 7.67 |
| 9 | 439,341 | Maltose | Sugar | − 6.86 |
| 10 | 189,702 | Sitoindoside X | Saponin | − 6.33 |
| 11 | 70,684,083 | 2,3-Didehydrosomnifericin | Steroidal lactone | − 6.09 |
| 12 | 23,266,147 | Withanolide N | Steroidal lactone | − 5.63 |
| 13 | 13,743,195 | 4-Deoxyphysalolactone | Steroidal lactone | − 5.53 |
| 14 | 102,066,417 | Somniwithanolide | Steroidal lactone | − 5.52 |
| 15 | 101,687,980 | Somnifericin | Alkaloid | − 5.41 |
| 16 | 6508 | Quinic acid | Cyclitol | − 4.94 |
| 17 | 5,280,460 | Scopoletin | Coumarin | − 4.88 |
| 18 | 101,687,981 | Withaoxylactone | Steroidal lactone | − 4.85 |
| 19 | 189,586 | Sitoindoside IX | Saponin | − 4.83 |
| 20 | 44,423,097 | 17-Alpha-hydroxywithanolide D | Steroidal lactone | − 4.83 |
| 21 | 21,679,022 | Withanolide J | Steroidal lactone | − 4.8 |
| 22 | 10,767,792 | 2, 3- Dihydro-3beta-Methoxy-Wihaferin A | Steroidal lactone | − 4.72 |
| 23 | 131,751,517 | 2,3-Dihydrowithanolide E | Steroidal lactone | − 4.69 |
| 24 | 179,575 | Wihanolide L | Steroidal lactone | − 4.68 |
| 25 | 387,980 | Withafastuosin E | Steroidal lactone | − 4.67 |
| 26 | 101,710,595 | Withsomniferol A | Steroidal lactone | − 4.58 |
| 27 | 101,281,365 | Withanolide Q | Steroidal lactone | − 4.57 |
| 28 | 73,621 | 4-Beta-Hydroxywithanolide E | Steroidal lactone | − 4.52 |
| 29 | 21,606,678 | (18R)-Withaphysalin F | Steroidal lactone | − 4.5 |
| Human TMPRSS2 | ||||
| 1 | 5,280,805 | Rutin | Flavonoid | − 7.71 |
| 2 | 3,802,778 | Isochlorogenic acid B | Phenolics | − 6.68 |
| 3 | 5,315,599 | Caffeoyl quinic acid | Polyphenol | − 5.89 |
| 4 | 70,684,083 | 2,3-Didehydrosomnifericin | Steroidal lactone | − 5.58 |
| 5 | 1,794,427 | Chlorogenic acid | Phenolics | − 5.05 |
| 6 | 5,280,460 | Scopoletin | Coumarin | − 4.93 |
| 7 | 179,575 | Wihanolide L | Steroidal lactone | − 4.85 |
| 8 | 15,411,208 | 2, 3-Dihydrowithaferin A | Steroidal lactone | − 4.73 |
| 9 | 13,743,195 | 4-Deoxyphysalolactone | Steroidal lactone | − 4.67 |
| 10 | 54,606,507 | Withacnistin | Steroidal lactone | − 4.61 |
| 11 | 101,710,596 | Withasomniferol B | Steroidal lactone | − 4.6 |
| 12 | 189,586 | Sitoindoside IX | Saponin | − 4.55 |
| SARS-CoV-2 RdRp | ||||
| 1 | 10,190,763 | Quercetin-3-rutinoside-7-glucoside | Flavonoid | − 11.61 |
| 2 | 5,280,805 | Rutin | Flavonoid | − 9.07 |
| 3 | 439,341 | Maltose | Sugar | − 8.05 |
| 4 | 1,794,427 | Chlorogenic acid | Phenolics | − 7.57 |
| 5 | 5988 | 5-phospho-D-ribosylamine | Pentose phosphate | − 6.9 |
| 6 | 3,802,778 | Isochlorogenic acid B | Phenolics | − 6.63 |
| 7 | 11,850 | Dulcitol | Sugar alcohol | − 6.61 |
| 8 | 189,586 | Sitoindoside IX | Saponin | − 6.59 |
| 9 | 5,315,599 | Caffeoyl quinic acid | Polyphenol | − 6.53 |
| 10 | 5,280,343 | Quercetin | Flavonoid | − 6.5 |
| 11 | 1,201,543 | Cuscohygrine | Alkaloid | − 6.14 |
| 12 | 189,702 | Sitoindoside X | Saponin | − 6.08 |
| 13 | 102,066,417 | Somniwithanolide | Steroidal lactone | − 5.03 |
| 14 | 8424 | Tropine | Alkaloid | − 5 |
| 15 | 449,293 | Psuedotropine | Alkaloid | − 5 |
| 16 | 92,987 | Pelletierine | Alkaloid | − 4.9 |
| 17 | 12,306,778 | Anahygrine | Alkaloid | − 4.88 |
| 18 | 6508 | Quinic acid | Cyclitol | − 4.84 |
| 19 | 443,143 | Anaferine | Alkaloid | − 4.79 |
| 20 | 13,743,195 | 4-Deoxyphysalolactone | Steroidal lactone | − 4.79 |
| 21 | 5810 | Hydroxyproline | Amino acid | − 4.78 |
| 22 | 101,687,981 | Withaoxylactone | Steroidal lactone | − 4.68 |
| 23 | 101,687,980 | Somnifericin | Alkaloid | − 4.66 |
| 24 | 5,742,590 | Sitogluside | Phytosterol-like compound | − 4.54 |
| 25 | 12,444,363 | Tropigline | Alkaloid | − 4.52 |
| 26 | 5862 | Cysteine | Amino acid | − 4.5 |
| 27 | 11,049,407 | Withanolide S | Steroidal lactone | − 4.5 |