Table 2.
Amino acid residues of SARS-CoV-2 spike protein participated in H-Bond and hydrophobic interactions with ligands.
| Compound Code | LF Rank Score | Interactions |
|
|---|---|---|---|
| H-Bonding | Hydrophobic | ||
| β-sesquiphellandrene (1) | −2.65 | NHB | Ser373, Phe374 |
| β-bisabolene(2) | −2.8 | Phe342, Ser373, | Phe338, Gly339 |
| Geranial(3) | −2.12 | NHB | Ser373, Phe374, |
| Piperine(4) | −4.14 | Phe374, Trp436 | Phe338, Ser373, |
| Piperlonguminine(5) | −4.24 | Phe338 | Ser373, Phe342, Cys336, Leu335, Val367 |
| Eugenol(6) | −6.18 | Asn343, Phe342, | Ser373 |
| β-Caryophyllene(7) | −3.20 | Phe338, Gly337 | |
| Stigmosterol(8) | −7.46 | Cys336, Gly336, | Phe342, Asn343, Ser373, |
| 3-(2,4- dimethoxyphenyl)-6,7- dimethoxy-2,3- dihydrochromen-4-one(9) | −9.01 | Arg509, Trp436, | Phe374, Phe342, Asn343, Thr345, Ala344, Leu441 |
| Squalene(10) | −1.38 | NHB | Thr345, Asn643, Phe342, Asn343, Phe338, Leu335 |
| γ−Sitosterol(11) | −7.67 | Cys336, Gly339 | Ser373, Phe374, Val510 |
| Andrograpanin(12) | −7.85 | Asn343 | Phe342, Leu335, Asp364 |
| 5-Hydroxy-7,8-dimethoxyflavanone(13) | −9.03 | Asp 364, Gly339 | Cys336, Phe337, Leu335, Phe342, Phe338, Leu368 |
| Lupeol(14) | −6.41 | Thr345 | Asn343, Ser373, Thr345, Arg509 |
| Betulin(15) | −7.02 | Thr345, Ser373 | Asn422, Val341, Arg509, Phe373, Thr345 |
| Chebulagic acid(16) | −9.72 | Tyr369, Asn370, Tyr369, Phe377, Cys379, Lys378 | Lys378, Phe337, Phe342, Cys336 |
| Gallic acid(17) | −6.91 | Lys356, Val341 | Ala397, Val341, Lys356 |
| Vasicinone(18) | −8.16 | Cys336, Gly339 | Val397, Cys336, Phe338, Leu335, Asp364 |
| Carvacrol(19) | −6.92 | Asp364 | Cys336, Leu335, Asp364 |
| Cirsimaritin(20) | −9.22 | Cys336, Asp364, Ser373, Asn343 | Phe338, Phe342, Phe374, Ser373 |
| Chrysoeriol(21) | −11.39 | Cys336, Gly339, Asp364, | Phe338, Phe342, Phe374, Leu335, Val367, Ser373 |
| 6- Methoxygenkwanin(22) | −9.29 | Cys336, Phe342 | Ser373, Phe342, Leu368, Phe338, Leu335 |
| Luteolin(23) | −11.15 | Asp364, Val367, Ser371, Ser373, Cys336, Val362 | Phe338, Gly339, Phe374, Phe342 |
| Costunolide(24) | −3.79 | Phe515, Gly431 | Val511, Phe515, Gly431 |
| Elemol(25) | −5.43 | Asp364, Asp364 | Phe374, Phe342, Asn343, |
| Tinosponone(26) | −8.14 | Phe342, Gly339 | Trp436, Asn343, Leu368, Val367 |
| Bharangin(27) | −6.68 | Phe338, Gly339, | Phe337, Phe342, Ser373 |
| Scutellarein(28) | −10.27 | Cys336, Phe338, Gly339, Asp364, Val362 | Ser373, Phe374, Leu335, Asn343 |
| Magnoflorine(29) | −9.76 | Arg346, Val341, Thr345 | Ala344, Lys356, Ala397 |
| Cycleanine(30) | −3.43 | Ser373 | Phe374, Trp436, |
| Cyperene(31) | −3.55 | NHB | Ser373 |
| β-selinene(32) | −3.41 | NHB | Phe342, Ser373 |
| JACOM Formulation | |||
| Vasicine(33) | −7.67 | Phe 338, Asn343 | Gly339 |
| Quercetin(34) | −11.47 | Asp364 | Phe338, Leu335, Gly339, Leu368, cys336, he374 |
| Andrographolide(35) | −7.85 | Asp364, Phe368, Gly339, Asn343 | Cys336, Phe342, Leu368, Phe374 |
| Ursolic acid(36) | −5.1 | Val367 | Leu368 |
| Meliacine(37) | −5.14 | Phe338 | Val367, Ser371, Leu368, Phe338 |
| Hydroxychloroquine(38) | −8.35 | Phe342, Asn343 | Gly339, Phe338, Leu368, Trp436, Ser373, Phe374 |
NHB: No Hydrogen Bond Interactions.