Table 2.
DockScore and list of amino residue involved in the interaction with standard inhibitors and W. somnifera phytochemicals with −6.16 < cutoff value.
| S.No. | Ligand | Dock Score (kcal/mol) | Hydrogen bond interaction amino acid | Hydrophobic interaction amino acid |
|---|---|---|---|---|
| S1 | Nelfinavir | −6.16 | Asn142, His41 | Leu141, His163, Cys145, Met165, Glu166, Gln189, His164, Asp187, Arg188, Ser46, Thr25, Met49, Leu27 |
| S2 | Lopinavir | −5.33 | Cys145, Glu166 | Met165, Gln189, Arg188, His41, Thr26, Gly143, Thr24, Cys44, Thr25, Thr45, Ser46, Leu141, Asn142 |
| 1 | Quercetin-3-rutinoside-7-glucoside | −12.27 | Thr25, Thr24, Ser46, Thr26, Asn142, Glu166, His164 | Gly143, Leu27, Thr45, Met165, His41, Met49, Arg188, Leu167, Pro168 |
| 2 | Rutin | −10.16 | Thr25, Thr24, Gly143, His164, Asn142 | Thr26, Cys145, Arg188, Met165, Asp187, Met49, Gln189, Glu166 |
| 3 | Isochlorogenic acid B | −9.08 | Gly143, His41, Phe140, Glu166, | His163, His164, Met49, Ser46, Gln189, Met165, Leu141, Asn142 |
| 4 | Caffeoyl quinic acid | −8.22 | Asn142, Gly143, His164, Thr190 | Cys145, His41, Glu166, Met165, Gln189, Leu167, Pro168, Gln192 |
| 5 | 4-Deoxyphysalolactone | −7.91 | His41, Gly143, Gln189, Glu166, | Thr26, Thr25, Asn142, Met49, Met165, Thr190, Pro168 |
| 6 | Sitoindoside IX | −7.74 | Thr26, Cys145, Asn142, Leu141, Glu166 | Gly143, Thr25, His164, met49, Gln189, Met165, His163 |
| 7 | Withanolide J | −7.72 | Glu166, Gly143 | Asn142, Thr25, Leu27, Cys145, Thr26, His41, Met165, Met49, Gln189, Thr190, pro168 |
| 8 | Withanolide S | −7.51 | Gln189, Gly143, His41 | Glu166, Thr190, Arg188, Met165, Pro168, Met49, Thr26, Asn142, Cys145, His164 |
| 9 | Withanolide Q | −7.45 | Gly143, Glu166, Thr190 | Met149, Thr25, Leu27, His41, Cys145, Asn142, Gln189, Pro168 |
| 10 | Quercetin | −7.44 | Thr190 | His164, His41, Met49, Met165, Gln192, Pro168, Glu166 |
| 11 | Chlorogenic acid | −7.41 | Gly143, Glu166, Thr190 | Cys145, His41, Asn142, Met165, Gln189, Pro168 |
| 12 | Withafastuosin E | −7.25 | Thr26, Cys44, Glu166, | Gly143, Thr25, Ser46, Thr45, Met49, Gln189 |
| 13 | Withanolide N | −7.21 | Gly143, Glu166 | Asn142, Cys145, Leu27, Thr26, Thr25, His41, Met165, Gln189, Thr190, Pro168 |
| 14 | Somniferawithanolide | −6.96 | Asn142, Glu166 | Met165, pro168, Gln189, Ser46Thr25, Met49, Cys44, Thr45, His41, His164, Cys145 |
| 15 | Somniwithanolide | −6.89 | Gly143, His164, Glu166 | Thr45, His41, Thr25, Pro168, Met165, Cys145, Asn142 |
| 16 | Withasomniferanolide | −6.7 | Glu166, His164, Gly143 | Cys145, His41, Thr26, Thr25, Asn142, Gln189, Pro168, Met165 |
| 17 | Somnifericin | −6.7 | Thr24, Glu166 | Met165, His41, Gly143, Asn142, Thr25, Ser46, Thr45, Gln189 |
| 18 | Withanolide F | −6.57 | Glu166, Asn142 | Ser46, His41,Met49, Thr25, Gln189, Arg188, Thr190, Met165 |
| 19 | Somniferanolide | −6.55 | Glu166 | Pro168, Gln189, leu27, Asn142, His41, Gly143, Thr25, Thr26, His164, Met165 |
| 20 | (18R)-Withaphysalin F | −6.35 | Gly143 | Asn142, Thr26, Thr25, His41, Glu166, Gln189, Thr190, Met165, Pro168, Cys145 |
| 21 | 2,3-Didehydrosomnifericin | −6.33 | Thr190, Gly143, Thr26 | Gln189, Pro168, Asn142, His41, Thr25, Cys145, Met165, Glu166 |
| 22 | Sominone | −6.27 | Thr24, Thr25, Ser46, Glu166 | Cys44, Thr45, Met49, His41, Gln189, Asn142 |
| 23 | Withasomnilide | −6.16 | Cys145 | His41, His164, Met165, Glu166, Pro168, Gln189, Met49, Asn142, Thr25, Gly143 |
S1-Standard 1, S2-Standard 2.