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. 2023 Jul 26;17(1):87. doi: 10.1186/s13065-023-00999-y

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

Structure pIC50 (prd) Free binding energy (kcal/mol) Amio acid interacted
Inline graphicAbiraterone – − 10.3 Ala113, Gly301, Arg239, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Ile205, Phe114, Thr306, Cys442, Val366, Ala367, Leu209, Tyr201

graphic file with name 13065_2023_999_Figb_HTML.gif

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

graphic file with name 13065_2023_999_Figc_HTML.gif

Azaleatin

 4.36 − 8.1 Ile205, Val482, Asp298, Ala302, Ala113, Asn202, Gly297
Inline graphicGossypetin 4.59 − 8.5

Asn202, Arg239

Ile205, Ala105, Ala302, Ala113
Inline graphicIsorhamnetin 4.68 − 8.0 Ala113, Gly301, Asp298, Gly297, Arg239, Val236, Ala105, Ile205, Tyr201, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371
Inline graphicMyricetin 4.21 − 8.2 Ala113, Gly301, Asp298, Gly297, Arg239, Phe114, Phe300, Ile205, Tyr201, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371
Inline graphicPachypodol 4.35 − 7.9 Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Val236, Thr306
Inline graphicQuercetin 4.25 − 8.4 Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Il371, Val236, Thr306, Phe114, Tyr201
Inline graphicRhamnazin 4.66 -8.3 Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Val236, Tyr201, Asp298, Gly297, Ala367, Ala105, Val366
Inline graphicRhamnetin 4.45 − 8.2 Ala113, Gly301, Arg239, Ile205, Asn202, Ile206, Ala302, Val482, Val483, Ile371, Asp298, Gly297, Ala367, Tyr201