Table 1.
In silico docking studies of phytoconstituents of Siddha formulation Kabasura Kudineer Chooranam and JACOM against spike Protein SARS-CoV-2 (PDB ID: 6VSB) using docking software Cresset Flare.
| Plant Name | Compound name and Code | LF dG | LF VSscore | LF Rank Score | LF LE |
|---|---|---|---|---|---|
| Kabasura Kudineer Chooranam | |||||
| Zingiber officinale Rosc | β-sesquiphellandrene (1) | −6.638 | −6.846 | −2.658 | −0.443 |
| β-bisabolene(2) | −6.562 | −6.713 | −2.8 | −0.437 | |
| Geranial(3) | −5.099 | −5.319 | −2.121 | −0.464 | |
| Piper longum L | Piperine(4) | −6.768 | −7.445 | −4.143 | −0.322 |
| Piperlonguminine(5) | −7.078 | −7.7 | −4.245 | −0.354 | |
| Syzygium aromaticum | Eugenol(6) | −4.818 | −5.559 | −6.182 | −0.402 |
| β-Caryophyllene(7) | −5.654 | −5.918 | −3.203 | −0.377 | |
| Tragia involucrata L | Stigmosterol(8) | −9.724 | −10.39 | −7.466 | −0.324 |
| 3-(2,4- dimethoxyphenyl)-6,7- dimethoxy-2,3- dihydrochromen-4-one(9) | −6.433 | −7.316 | −9.011 | −0.247 | |
| Anacyclus pyrethrum | Squalene(10) | −9.722 | −10.187 | −1.389 | −0.324 |
| γ−Sitosterol(11) | −9.956 | −10.521 | −7.679 | −0.332 | |
| Andrographis paniculata | Andrograpanin(12) | −6.819 | −7.678 | −7.854 | −0.296 |
| 5-Hydroxy-7,8-dimethoxyflavanone(13) | −7.356 | −7.966 | −9.035 | −0.334 | |
| Hygrophilla auriculata (Schum.)Heine | Lupeol(14) | −8.337 | −8.917 | −6.41 | −0.269 |
| Betulin(15) | −7.984 | −9.117 | −7.02 | −0.249 | |
| Terminalia chebula Retz. | Chebulagic acid(16) | −10.769 | −11.138 | −9.723 | −0.158 |
| Gallic acid(17) | −5.549 | −6.602 | −6.916 | −0.462 | |
| Justicia adhatoda L. | Vasicinone(18) | −5.753 | −6.272 | −8.164 | −0.384 |
| Plectranthus amboinicus (Lour) Spreng | Carvacrol(19) | −5.322 | −5.696 | −6.923 | −0.484 |
| Cirsimaritin(20) | −6.42 | −7.227 | −9.228 | −0.279 | |
| Chrysoeriol(21) | −7.954 | −8.352 | −11.392 | −0.362 | |
| 6- Methoxygenkwanin(22) | −6.415 | −7.527 | −9.293 | −0.279 | |
| Costus speciosus | Luteolin(23) | −8.149 | −8.584 | −11.159 | −0.388 |
| Costunolide(24) | −6.081 | −6.607 | −3.799 | −0.358 | |
| Elemol(25) | −6.587 | −6.696 | −5.43 | −0.412 | |
| Tinospora cordifolia (Willd.) Miers ex Hook.f&Thoms | Tinosponone(26) | −7.043 | −7.434 | −8.145 | −0.293 |
| Clerodendrum serratum L. | Bharangin(27) | −7.418 | −7.744 | −6.682 | −0.309 |
| Scutellarein(28) | −7.805 | −9.148 | −10.277 | −0.372 | |
| Sida acuta Burm. f. | Magnoflorine(29) | −7.635 | −8.527 | −9.762 | −0.305 |
| Cycleanine(30) | −6.184 | −8.214 | −3.432 | −0.134 | |
| Cypreus rotundus L. | Cyperene(31) | −6.024 | −6.225 | −3.558 | −0.402 |
| β-selinene(32) | −6.33 | −6.587 | −3.412 | −0.422 | |
| JACOM Formulation | |||||
| Justicia adathoda L. | Vasicine(33) | −5.19 | −6.1 | −7.67 | −0.37 |
| Carica Papaya | Quercetin(34) | −8.408 | −8.59 | −11.478 | −0.382 |
| Andrographis paniculata Burm.f.Nees | Andrographolide(35) | −7.74 | −8.45 | −7.85 | −0.31 |
| Ocimum tenuiflorum | Ursolic acid(36) | −7.08 | −7.71 | −5.1 | −0.21 |
| Melia azedarach | Meliacine(37) | −4.2 | −8.76 | −5.14 | −0.88 |