Table 3.
Glide XP docking results of drug and phytocompounds.
| S. No | Compound | Nature of drug/Plant source | Glide Energy | Glide Score | H Bond |
Hydrophobic Bond |
||
|---|---|---|---|---|---|---|---|---|
| Residues | Distance A0 | Residues | Distance A0 | |||||
| 1 | Ligand-N3 | Peptide like Inhibitor N3 | −82.229 | −7.784 | (HO…O)GLY143 (HO…O)HIS164 |
2.80 3.07 |
THR 25 THR 26 |
3.73 3.81 |
| Drugs | ||||||||
| 2 | Bitolterol | Bronchodilator | −84.529 | −6.967 | LYS102(NH…O) ARG105(NH…O) (O…OH)ARG105 (NH…O)ASN151 (OH…O)SER 158 |
3.25 3.04 2.74 3.71 2.95 |
PHE 294 PHE 294 |
3.61 3.49 |
| 3 | Cyclandelate | Vasodilator | −83.966 | −6.741 | (NH…O) GLN110 (NH…O) THR 111 (NH…O)ASN151 |
3.02 3.20 3.51 |
VAL 104 ILE 106 ILE 106 |
3.51 3.83 3.81 |
| 4 | Atropine | Nerve agent |
−81.63 | −6.123 | (NH…O)GLN110 (NH…O) THR 111 THR 111 (OH…O) |
2.29 2.14 2.19 |
VAL 104 ILE106 GLN110 |
3.77 3.72 3.72 |
| 5 | Alosetron | Irritable Bowel syndrome | −80.892 | −5.746 | ARG105(NH…O) (NH…N) GLN 107 ASN151 (NH…O) 158 SER (HO…O) |
2.51 3.68 3.35 3.25 |
ILE106 GLN110 |
3.81 3.70 |
| 6 | Cloperastine | Antitussive and antihistamine | −80.294 | −3.673 | Gly143 (HO…O) | 3.37 | – | |
| Phytocompounds | ||||||||
| 7 | Davidigenin | Glycyrrhiza Glabra | −88.785 | −7.57 | (OH…O) LYS102 GLN110 (OH…O) (OH…O)ASP153 (OH…O)SER 158 SER 158 (OH…O) |
3.12 2.88 2.17 2.11 2.19 |
ASN 151 ASP 153 |
3.77 3.89 |
| 8 | Agarol | Aquilaria agallocha | −86.34 | −6.78 | (OH…0)SER 158 | 2.28 | ILE 106 ASN 151 PHE 294 |
3.79 3.92 3.45 |
| 9 | Eugenin | Pisonia aculeata | −86.22 | −7.32 | GLN110 (NH…O) THR 111 (NH…O) (OH…O)THR 111 (OH…O)ASN151 ASN151 (NH…O) |
2.94 3.21 2.80 3.42 3.93 |
– | |
| 10 | 7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one | Glycyrrhiza Glabra | −80.86 | −6.31 | (HO…O) Glu166 Leu 24 (HO…O) |
2.43 3.12 |
– | |