Table 3 Docking scores and in silico interactions predicted for interactions between indole alkaloids and viral proteins from CHIKV and ZIKV
From: Indole alkaloids inhibit zika and chikungunya virus infection in different cell lines
Ligand | Virus | Protein | Free binding energy (Kcal/mol) | Hydrogen bonds | Residues forming H bonds | Distance between H+ bonds (Ã…) | Residues participating in hydrophobic interactions |
|---|---|---|---|---|---|---|---|
VOAC | CHIKV | E2 | -6,70 ± 0,10 | 1 | Asn72 | 2,85 | Asn72(×3)-Pro176(×2)-His29-Thr175-Met70-Leu16 (× 2)-Arg13-Val242-Gln236 (× 3)-Tyr15-Pro173 |
NSP2 | −7,03 ± 0,06 | 0 | N/A | N/A | Gln1241 (×4)-Leu1205 (× 2)-Tyr1079 (× 3)-Cys1013-Tyr1047-Trp1084-Ala1046 (× 29-Asn1082 (× 3) | ||
ZIKV | E DIII | −5,30 ± 0,10 | 0 | N/A | N/A | Thr366-Ile1 (× 2)-Asn163-Gly145-Ser146 (× 2)-Met374 (× 2)-Lys373(× 4)-Glu367-Ser372-Asn371 | |
NS5 | −6,43 ± 0,06 | 0 | N/A | N/A | Val606-Thr608-Ile799-Tyr609-Trp797 (× 2)-Ser798 (× 3)-Cys711 (× 2)-Asp666(× 2)-Ser712 (× 2) | ||
VOAC-OH | CHIKV | E2 | − 6,87 ± 0,06 | 2 | Leu16-His29 | 3,18-3,21 | Thr175 (× 4)-Leu16 (× 4)-Asn72-Pro176-Leu241-Ala17-His29 (× 2)-His18 (× 2)-Val242 (× 3)-Pro243 |
NSP2 | −6,63 ± 0,06 | 4 | Tyr1079-Ser1048(× 2)-Gln1241 | 2,86-(2,89-3,25)-2,96 | Glu1050 (×3)-Lys1091 (× 2)-Gln1241-Val1051-Trp1084 (× 2)-Ser1048-Tyr1079 (× 2) | ||
ZIKV | E DIII | −5,57 ± 0,06 | 1 | Thr366 | 2,71 | Gly145-Ser146-Thr366 (× 2)-Lys373-Met 374(× 3)-Val364 (× 3)-Asn163-Asn362 | |
NS5 | −7,07 ± 0,06 | 3 | Arg623-Gln620-Asp665 | 2,91-3,28-3,12 | Val689-Lys688-Val619 (× 2)-Ala533-Leu683-Cys667-Asp665 (× 3)-Gln620-Asn616 (× 5)-Lys688-Ile543-Thr615 (× 2)-Asn612 | ||
RUPICOLINE | CHIKV | E2 | −6,50 ± 0,17 | 1 | His29 | 3,11 | Leu16 (×3)-Val242(×2)-Pro176 (× 2)-Pro243-Pro173-Thr175-Leu241-His29 (× 3)-Ala17-Asn72(× 5) |
NSP2 | −6,00 ± 0,10 | N/A | N/A | N/A | Asp1246-Tyr1079 (× 3)-Gln1241 (× 3)-Tyr1079-Ser1048 (× 4)-Tyr1047 (× 2)-Trp1084-Glu1050 | ||
ZIKV | E DIII | −5,40 ± 0,10 | 1 | Lys373 | 2,97 | Met375 (×5)-Glu 329-Met374 (× 3)-Lys373-Ile1-Ser146 (× 5)-Gly145. | |
NS5 | −6,57 ± 0,21 | 3 | Ile797-Ser712-Trp797 | 3,09-3,05-3,13 | Val606-Tyr609 (× 3)-Trp797-Ile799 (× 2)-Ser798 (× 4)-Asp666 | ||
OXO-VOAC | CHIKV | E2 | −7,37 ± 0,06 | N/A | N/A | N/A | Val242 (×2)-Pro243-Leu241-Leu16 (× 3)-Pro176 (× 3)-Pro173-His29-Thr175-Asn72 (× 4)-His73 (× 2) |
NSP2 | −8,07 ± 0,06 | 2 | Tyr1079-Tyr1047 | 3,10-3,22 | Gln1241 (× 2)-Tyr1047 (× 2)-Asp1246-Tyr1079 (× 2)-Ala1046-Trp1084 (× 2) | ||
ZIKV | E DIII | −6,23 ± 0,06 | 1 | Thr366 | 2,84 | Glu367-Ser146 (×4)-Asn163-Thr366 (× 2)-Val364 (× 2)-Asn362-Met374 | |
NS5 | −7,17 ± 0,06 | 1 | Ser798 | 2,96 | Tyr609 (× 4)-Val606 (× 2)-Ile799 (× 3)-Trp797-Ser712-Asn612-Ser663-Asp666-His800-Cys711-Ser798-Ser798 |