Table 1 Docking score and intermolecular interactions with amino acid residues at Akt-1 allosteric pocket by top-14 drugs.
From: Computational drug repurposing of Akt-1 allosteric inhibitors for non-small cell lung cancer
Name of molecule | Docking score | 2D representation of molecular interactions |
|---|---|---|
1. Vilazodone | −12.121 |
π–π stacking: Trp-80 H-bonds: Asn-54, Thr-211 Salt bridge: Asp-292 Polar: Gln-79, Thr-82, Gln-203, Asn-204, Ser-205 Charged (−)ve: Glu-17, Asp-274 Charged (+)ve: Arg-86, Lys-268, Arg-273 Hydrophobic: Phe-55, Ile-84, Leu-210, Ala-212, Leu-264, Val-270, Val-271, Tyr-272, Ile-290 |
2. Indacaterol | −10.413 |
π–π stacking: Trp-80 H-bonds: Thr-211 Salt bridge: Asp-292 Polar: Asn-54, Gln-79, Thr-81, Thr-82, Gln-203, Asn-204, Ser-205, Asn-279 Charged (−)ve: Asp-274 Charged (+)ve: Asp-274, Lys-268 Hydrophobic: Ile-84, Leu-210, Ala-212, Leu-213, Leu-264,Val-270, Val-271, Tyr-272, Ile-290 |
3. Pitavastatin | −10.375 |
π–π stacking: Trp-80 H-bonds: Tyr-272, Asn-279, Phe-293 Polar: Gln-79, Ser-205, Thr-211, Thr-291 Charged (−)ve: Asp-274 Charged (+)ve: Lys-179, Lys-268, Arg-273 Hydrophobic: Ile84, Leu-210, Leu-264, Val-270, Val-271, Ile-290 |
4. Nomegestrol | −9.707 |
H-bond: Gln-79, Thr82, Ser-205 Charged (−)ve: Asp-292 Charged (+)ve: Lys-268 Polar: Asn-54, Thr-81, Gln-203, Asn-204, Thr-211 Hydrophobic: Trp-80, Leu-210, Ala-212, Leu-264, Val-270, Val-271, Tyr-272 |
5. Raltitrexed | −9.476 |
H-bond: Lys-276, Cys-296, Leu-295, Lys-307, Gly-311 Salt bridge: Lys-276, Lys-307 Hydrophobic: Phe-161, Phe-293, Cys-310 Charged (−)ve: Asp-274, Glu-278, Asp-292, Glu-298 Charged (+)ve: Lys-158, Arg-179, Arg-273, Lys-297 Polar: Thr-82, Asn-279, Thr-291, Thr-312 |
6. Novobiocin | −9.401 |
H-bond: Asp-292 Hydrophobic: Ile-84, Leu-210, Ala-212, Val-264, Val-270, Tyr-272, Ile-290, Tyr-326 Polar: Asn-54, Gln-79, Thr-81, Thr-82, Asn-204, Ser-205, Thr-211 Polar: Asn-54, Gln-79,Thr-81, Thr-82, Asn-54, Ser-205, Thr-211 Charged (−)ve: Asp-274 Charged (+)ve: Lys-268, Arg-273 Salt bridge: Asp-292 |
7. Ezetimibe | −9.184 |
π–π stacking: Trp-80 H-bond: Gln-79, Ile-290 Hydrophobic: Ile-84, Leu-210, Leu-264, Val-270, Val-271, Tyr-272, Phe-293 Polar: Asn-54, Thr-82, Asn-279, Gln-203, Ser-205, Asn-279, Thr-291 Charged (+)ve: Lys-268 Charged (−)ve: Asp-292, Asp-274 Glycine bond: Gly-294 |
8. Ditazole | −9.066 |
H-bond: Gln-79, Tyr-272 Hydrophobic: Trp-80, Ile-84, Leu-210, Leu-264, Val-270, Ile-290 Charged (+)ve: Lys-268, Arg-273 Charged (−)ve: Asp-274, Asp-292 Polar: Asn-54, Thr-82, Ser-205, Thr-211, Thr-291 |
9. Nebivolol | −8.920 |
π–π stacking: Trp-80 H-bond: Asp-292 Salt bridge: Asp-292 Hydrophobic: Ile-84, Leu-210, Ala-212, Leu-264, Val-270, Tyr-272, Ile-290, Tyr-326 Polar: Asn-54, Gln-79, Thr-81, Thr-82, Asn-204, Ser-205, Thr-211 Charged (−)ve: Asp-274 Charged (+)ve: Lys-268 |
10. Floxuridine | −8.888 |
π–π stacking: Trp-80 H-bond: Ser-205, Thr-211 Hydrophobic: Leu-210, Ala-212, Leu-213, Leu-264, Val-270, Ile-290, Ty-272 Charged (+)ve: Lys-268 Charged (−)ve: Asp-292 |
11. Delorazepam | −8.821 |
π–π stacking: Trp-80 H-bond: Thr-211 Charged (+)ve: Asp-292 Charged (−)ve: Lys-268 Polar: Asn-54, Gln-79, Thr-81, Thr-82, Asn-204, Ser-205 Hydrophobic: Leu-210, Ala-212, Leu-264, Val-270, Val-271, Tyr-272, Ile-290 |
12. Valganciclovir | −8.225 |
π–π stacking: Trp-80 H-bond: Thr-82, Ser-205, Thr-211, Tyr-272 Hydrophobic: Ile-84, Leu-210, Ala-212, Leu-213, Leu-264, Val-270, Val-271 Charged (−)ve: Asp-292 Charged (+) ve: Lys-268, Arg-273 |
13. Dasatinib | −7.409 |
π–π stacking: Trp-80 H-bonds: Asn-54, Tyr-272, Salt bridge: Asp-292 Polar: Gln-79, Thr-82, Gln-203, Asn-204, Ser-205, Thr-211 Charged (−)ve: Asp-274 Charged (+)ve: Lys-268, Arg-273 Hydrophobic: Tyr-18, Ile-84, Leu-210, Leu-264, Cys-310, Tyr-326 Halogen bond: Asn-54 |
14. Lorazepam | −6.911 |
H-bond: Ser-205 Hydrophobic: Trp-80, Leu210, Leu-264, Val-270, Tyr-272, Ile-290 Polar: Gln-79, Thr-81, Asn-204, Thr-211 Charged (−)ve: Asp-292 Charged (+)ve: Lys-268 Halogen bond: Thr-82 |
