Table 3.
Top 10 potential screened chemical compounds after Induced Fit docking analysis showing the score and the non-bonded interactions.
| Compound's | Induced fit (XP) docking | IFD score | XP interactions |
|---|---|---|---|
| Compound1 | −11.173 | −577.105 | Arg301, Trp300, Asp397, Asn235, Glu238, Lys314 |
| Compound2 | −13.449 | −572.7 | Arg224, Lys314, Leu396, His380, Asp397, His393, Asp389 |
| Compound3 | −11.567 | −569.821 | Asn235, Leu396, Asp397, Arg224, His380, Leu222, Asp389, His393 |
| Compound4 | −9.6643 | −572.504 | Ile206, Glu238, Arg373, Asn400, Arg224, Tyr322 |
| Compound5 | −12.3708 | −574.37 | Val383, Lys314, His380, Arg301, Asn235, Gln225, Leu222, Leu396, His393, Asp389 |
| Compound6 | −10.468 | 2828552 | – |
| Compound7 | −9.1587 | 969.8008 | His380, Ala395, Leu396, Asp397 |
| Compound8 | −10.600 | −575.545 | Glu238 |
| Compound9 | −9.7384 | −572.791 | Lys314, Arg301, Asn235 |
| Compound10 | −10.170 | −565.303 | Trp370, Arg373, Asn400, Asp397, His393, Asp389 |