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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

From: Computational repositioning of ethno medicine elucidated gB-gH-gL complex as novel anti herpes drug target

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
  1. NALP = No acceptable ligand poses.