Table 1 The binding free energy docking simulation result of ethno compounds toward gH-gL complex of HSV and the number of hydrogen bonds formed along with the amino acid residues involved in the interactions
S. No | Name of the compound | Binding energy in K.cal/mol | No. of H-Bonds formed with receptor | Amino acid residues involved in H-bonding |
|---|---|---|---|---|
1 | Aloe-emodin | -9.6 | 5 | ARG 318, TYR 319, SER 349 and ALA 392 |
2 | Allicin | -7.8 | 2 | TYR 319 and ASN 395 |
3 | Anthra quinone | -9.0 | 1 | HIS 398 |
4 | Apigenin | -7.6 | 2 | PRO 346 and ASN 395 |
5 | Baicalein | -7.9 | 3 | ASN 395, PRO 346 and PRO 186 |
6 | Bisbenzylisoquinoline | -10.1 | 2 | ASN 395 and TYR 319 |
7 | Caffeic acid | -7.5 | 3 | ARG 318, HIS 398 and THR 251 |
8 | Caffeoylquinic acid | -8.9 | 8 | THR 251, ARG 318, TYR 319, ASN 395 and HIS 398 |
9 | Catechin | -8.0 | 4 | ARG 318, GLY 270 and THR 350 |
10 | Cochinolide | -9.0 | 5 | ARG 318, TYR 319 and ASN 395 |
11 | Epiafzelechin | -8.3 | 2 | GLY 268 and VAL 394 |
12 | Galangin | -8.3 | 1 | PRO 186 |
13 | Isoborneol | -6.4 | 0 | NIL |
14 | Kaempferol | -7.9 | 5 | ARG 318, ASN 395 and ALA 392 |
15 | Lignan | NALP | 0 | NIL |
16 | Linalool | -7.3 | 0 | NIL |
17 | (3-chloro phenyl) methyl-3,4,5 trihydroxybenzoate | -10.4 | 4 | ARG 318, TYR 319, ASP 187 and ASN 395 |
18 | Methylgallate | -8.4 | 4 | THR 251, GLY 270 and HIS 398 |
19 | Morin | -8.1 | 2 | ASN 395 and SER 349 |
20 | Oxyresveratrol | -7.2 | 1 | THR 251 |
21 | Phloroglucinol | -7.5 | 2 | GLY 268 and HIS 398 |
22 | Physcion | -8.9 | 7 | ARG 318, ASN 395, PRO 346, SER 349 and ASP 187 |
23 | Quercetin | -8.0 | 5 | ARG 318, GLY 270 and ALA 392 |
24 | Resveratrol | -9.5 | 2 | GLY 268 and HIS 398 |
25 | Rhein | -8.9 | 3 | ARG 318 and ASP 187 |
26 | Rosmarinic acid | -10.1 | 4 | GLY 270, ARG 318 and PRO 346 |
27 | Wogonin | -9.3 | 5 | ARG 318, TYR 319 and ASN 395 |
28 | Yatein | -7.6 | 1 | ARG 318 |
29 | Zeatin | -7.8 | 4 | ARG 318, TYR 319 and HIS 398 |