Table 3 Interaction of Phytocompounds with Candidiapepsin2 (SAP2)
From: Identification of effective plant extracts against candidiasis: an in silico and in vitro approach
S.No | Name of the ligand (Pubchem Id) | Residues interaction | Bond length (Ã…) | No. of hydrogen bonds | G-score (Kcal/Mol) |
|---|---|---|---|---|---|
Heliotropium indicum | |||||
1 | Indicine-N-Oxide (280564) | TYR84(H–O) | 1.9 |  |  |
|  |  | ASP86(H–O) | 2.0 | 3 | − 5.54 |
|  |  | THR221(H–O) | 2.0 |  |  |
2 | 3′ Acetyllycopsamine (586647) | ASP218(H–O) | 2.2 |  |  |
|  |  | GLY220(H–O) | 2.0 | 3 | − 5.06 |
|  |  | GLY220(H–O) | 2.1 |  |  |
3 | Syringic acid (10742) | TYR84(H–O) | 1.8 | 2 | − 3.72 |
|  |  | THR222(O–H) | 1.9 |  |  |
4 | Caffeic acid (689043) | ASP32(H–O) | 1.7 | 3 | − 3.27 |
|  |  | ASP32(H–O) | 2.2 |  |  |
|  |  | ASP32(H–O) | 1.9 |  |  |
5 | Ferulic acid (445858) | TYR84(H–O) | 1.8 | 1 | − 2.83 |
6 | p-Coumaric acid (637542) | GLY85(H–O) | 1.9 | 2 | − 2.53 |
|  |  | THR222(O–H) | 2.4 |  |  |
7 | Vanillic acid (8468) | TYR84(H–O) | 1.9 | 1 | − 2.17 |
Desmodium triflorum | |||||
8 | Quercetin (5280343) | ASP218(H–O) | 1.8 |  |  |
|  |  | ASP86(H–O) | 1.8 | 3 | − 4.98 |
|  |  | ASP32(H–O) | 2.3 |  |  |
9 | Kaempferol (5280863) | TYR84(H–O) | 2.0 |  |  |
|  |  | ASP32(H–O | 2.1 | 4 | − 4.40 |
|  |  | ASP32(H–O) | 2.0 |  |  |
|  |  | THR222(H–O) | 2.0 |  |  |
10 | Melilotic acid (873) | THR222(O–H) | 1.7 | 2 | − 3.16 |
|  |  | THR221(H–O) | 1.8 |  |  |
Evolvulus alsinoides | |||||
11 | Cytidine (6175) | ASP32(H–O) | 1.7 |  |  |
|  |  | ASP32(N–O) | 3.3 |  |  |
|  |  | ASP218(H–O) | 1.9 | 5 | − 4.95 |
|  |  | ASP86(H–O) | 1.8 |  |  |
|  |  | ASP86(H–O) | 1.8 |  |  |
12 | Luteolin (5280445) | ASP86(H–O) | 2.3 |  |  |
|  |  | ASP86(O–O) | 3.5 |  |  |
|  |  | ASP32(H–O) | 1.9 | 5 | − 4.62 |
|  |  | GLU193(H–O) | 1.8 |  |  |
|  |  | GLU193(H–O) | 1.8 |  |  |
Ziziphus mauritiana | |||||
13 |  | THR222 (H–O) | 2.6 |  |  |
|  | Clindamycin (446598) | THR222(H–O) | 2.3 |  |  |
|  |  | THR222(O–H) | 2.4 | 5 | − 5.20 |
|  |  | THR221(H–O) | 2.1 |  |  |
|  |  | TYR225(H–O) | 2.0 |  |  |
Pyrus communis | |||||
14 |  | SER88(H–O) | 2.0 |  |  |
|  | Arbutin (440936) | GLY220(H–O) | 1.6 | 3 | − 5.18 |
|  |  | ASP218(H–O) | 1.8 |  |  |
Commelina benghalensis | |||||
15 |  | THR222(O–H) | 2.3 |  |  |
|  | 23 Dimethoxycinnamic acid (735842) | ILE223(O–H) | 1.8 | 2 | − 3.59 |
Standard | |||||
16 | Fluconazole (3365) | TYR84(H–O) | 1.9 | 2 | − 4.66 |
|  |  | THR222(O–H) | 2.0 |  |  |