Table 6 The chemical structure of some natural flavonols with predicted pIC₅₀ using leading model (split 3), docking scores (Kcal mol⁻¹) and amino acid interacted with 3RUK

Abiraterone

–

− 10.3

Ala113, Gly301, Arg239, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Ile205, Phe114, Thr306, Cys442, Val366, Ala367, Leu209, Tyr201

Compound no. 60 with highest Activity

6.03

− 8.1

Ala113, Gly301, Asp298, Gly444, Val483, Val366, Ala302, Ala367, Ile299, Ile443, Ile371, Glu305, Phe435, Cys442, Gly303, Ile371, Pro434, Leu447, Ile112, Phe114, Thr306

Azaleatin

4.36

− 8.1

Ile205, Val482, Asp298, Ala302, Ala113, Asn202, Gly297

Gossypetin

4.59

− 8.5

Asn202, Arg239

Ile205, Ala105, Ala302, Ala113

Isorhamnetin

4.68

− 8.0

Ala113, Gly301, Asp298, Gly297, Arg239, Val236, Ala105, Ile205, Tyr201, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371

Myricetin

4.21

− 8.2

Ala113, Gly301, Asp298, Gly297, Arg239, Phe114, Phe300, Ile205, Tyr201, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371

Pachypodol

4.35

− 7.9

Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Val236, Thr306

Quercetin

4.25

− 8.4

Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Il371, Val236, Thr306, Phe114, Tyr201

Rhamnazin

4.66

-8.3

Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Val236, Tyr201, Asp298, Gly297, Ala367, Ala105, Val366

Rhamnetin

4.45

− 8.2

Ala113, Gly301, Arg239, Ile205, Asn202, Ile206, Ala302, Val482, Val483, Ile371, Asp298, Gly297, Ala367, Tyr201