Table 2.
The intermolecular interaction between three COVID-19 infectious protein and phytomedicine.
| Genre |
H bond |
van der Waals |
|
|---|---|---|---|
|
COVID19 RdRp (PDB: 7AAP) |
Clinical Drug Remdesivir |
Ser549, Agr555, Asp760, Ser814 | Ile548, Lys551, Asp618, Asn691, Leu758, Glu811 |
|
Polyphenol Epigallocatechin gallate |
Asp618, Tyr619, Cys622, Asp623, Asp760, Asp761 | Lys621, Leu758, Ser759, Lys798, Trp800, Gluu811, Cys813, Ser814 | |
|
Triterpenoid Triterpenoid |
Ser682, Thr687, Ala688 | Lys545, Val557, Tyr619, Asp618, Cys622, Gly683, Asp684, Leu758, Ser,759, Asp760, Asp761, Cys813, Ser814 | |
|
Flavonoid Rutin |
Arg553, Thr556, Cys622, Asp623 | Val545, Arg555, Val557, Tyr619, Pro620, Lys621, Arg624, Ser682, Leu758, Ser759, Asp760, Asp761, Lys798, Glu811, Cys913, Ser814 | |
|
Alkaloid Indirubin |
Tyr619, Asp623, Asp760 | Trp617, Pro620, Asp761, Ala762 Lys798 | |
|
Other Vitamin K |
Lys621 | Trp617, Asp618, Tyr619, Asp623, Ser759, Asp760, Asp761, Ser814, Gln815 | |
|
Endoribonuclease (6WXC) |
Genre | H bond | van der Waals |
|
Clinical Drug Remdesivir |
Gln245, Gly248, Val292 | Asp240, His250, Lys290, Cys293, Ser294, Lys345 | |
|
Polyphenol Epigallocatechin gallate |
Gly248, His250, Ser294,Tyr343, Lys345 | Leu246, Gly247, Asn278, Cys293, Met331, Trp333, Thr341, Pro344, Leu346 | |
|
Triterpenoid Sapogenins |
– | Gln245, Gly247, Gly248, Asn278, Cys293, S294, Trp333, L345 | |
|
Flavonoid Amentoflavone |
Val292, Ser294, Pro343, Pro344 | Glu245, His250,Asn278, Lys290, Cys291, Cys293, Thr341, Leu346 | |
|
Alkaloid Indirubin |
Gln245, Gln248, His250 | His235, Leu246, Gly247, Ser294, Trp333, Glu340, Trp341, Lys345 | |
|
Other Arachidonic acid |
Gln245, Cys291, Val292 | Ser244, Leu246, Gly248, Ser289, Cys293, Ser294, Glu340, Thr341, Pro344, Lys345 | |
|
ACE2-RBD (6M17) |
Genre | H bond | van der Waals |
|
Clinical Drug Remdesivir |
Gln42 | Glu35, Asp38, Leu39, Glu75, Gln76, Leu452, Phe490, Leu492, Gln493, Ser494 | |
|
Polyphenol Epigallocatechin gallate |
Lys31, Asp38, Gln42,Tyr449, Leu492, Gln493 | Leu39, Asn450, Tyr451, Leu452, Phe490, Ser494 | |
|
Triterpenoid Cucurbitacin E |
Gln42, Tyr449 | Glu35, Asp38, Asn64, Asp67, Lys68, Ala71, Gln76 | |
|
Flavonoid Amentoflavone |
Gln35, Asp38, Tyr449 | His34, Leu39, Gln42, Asn450, Glu484, Leu492, Gln493, Ser494 | |
|
Alkaloid Aconitine |
Glu35 | Gln42, Leu452, Phe490, Leu492, Ser494 | |
|
Other Vitamin K |
Gly354, Arg393 | Glu37, Ser43, Ser44, Ser47, Trp349, Asp350, Leu351, Gly352, Phe356, Ala386, Phe390, Asn394 |