Table 1.
Summary of different interactions displayed by the reference molecule and identified topmost HITs.
| Sr No. | Molecule | Docking score | Type of interactions |
||
|---|---|---|---|---|---|
| H bond | Hydrophobic | Polar | |||
| 1. | Reference (Ebselen) |
−4.21 | Gly143 | Met165, Met49, Leu27 & Cys145 | Thr25, Thr26, His41, His146, Gln189, Asn142 and Ser144 |
| 2. | Rhamnezine | −6.23 | – | Leu27, Cys145, Cys44, Met49, Met165, Thr54, Pro52 and Met | His41, Ser46, Glu189, His164, Asn142, Thr26, Thr25 |
| 3. | Nalsuldaldain | −6.02 | Gly143, Glu166, Gln189 | Leu27, Val42, Met49, Leu141, Met165, Leu167 and Pro168 | His41, Glu189, Thr190, Gln192, Thr26, Thr25, Ser144, Asn142, His163, His164 |
| 4. | Galangin | −4.34 | His41 | Leu27, Val42, Met49, Leu141, Cys145 & Met165 | His41, Glu189, Thr190, Thr26, Thr25, Asn142, His164 |