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    100 non-toxic anthocyanin derivatives had their drug-likeness parameters generated and were represented using a boiled-egg plot to select ligands. Properties like molecular weight, hydrogen bond acceptors and donors, and logP were calculated and a table of these properties was shown for the 100 derivatives. A figure represented the selected derivatives to identify highly drug-like compounds.

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    100 non-toxic anthocyanin derivatives had their drug-likeness parameters generated and were represented using a boiled-egg plot to select ligands. Properties like molecular weight, hydrogen bond acceptors and donors, and logP were calculated and a table of these properties was shown for the 100 derivatives. A figure represented the selected derivatives to identify highly drug-like compounds.

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    Bio 1

    Uploaded by

    Monjur Laskar
    100 non-toxic anthocyanin derivatives had their drug-likeness parameters generated and were represented using a boiled-egg plot to select ligands. Properties like molecular weight, hydrogen bond acceptors and donors, and logP were calculated and a table of these properties was shown for the 100 derivatives. A figure represented the selected derivatives to identify highly drug-like compounds.

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    of 1

    Chapter4: 

    Results Chowdhury Abhishek, 2022 

    Figure 4.15: Boiled‐egg representation of selected Diterpene derivatives 

    100  non‐toxic  Anthocyanin  derivatives  (SMILES  mentioned  in 

    Supplementary  Table‐6)  were  selected  and  drug‐likeness  parameters 

    were  generated  (Table  4.4).  Boiled‐egg  representation  was  prepared  for 

    selected compounds to select highly drug‐like ligands (Figure 4.16). 

    Table  4.4:  ADMET  Properties  of  selected  100  non‐toxic  Anthocyanin 


    derivatives 

    ID  MW  RB  HBAHBD MR TPSA LogP LogS  SOL  Sacc


    P1  289.2  4.0  8.0  6.0 62.9 157.2 ‐2.2 0.6 1240.0  4.8
    P2  289.2  4.0  8.0  6.0 62.9 157.2 ‐2.2 0.6 1240.0  4.8
    P3  313.3  4.0  9.0  6.0 69.7 165.9 ‐2.2 ‐0.4 118.0  4.8
    P4  371.4  3.0  6.0  4.0 101.5 102.6 1.0 ‐3.2 0.2  5.2
    P5  312.3  3.0  7.0  5.0 72.7 137.2 ‐1.1 ‐0.7 63.7  4.6
    P6  330.3  3.0  9.0  6.0 71.1 182.9 ‐2.7 0.0 302.0  4.7
    P7  248.2  5.0  7.0  4.0 54.6 116.5 ‐1.8 0.4 588.0  4.5
    P8  358.3  3.0  9.0  4.0 80.9 161.2 ‐2.1 ‐0.7 80.3  4.9
    P9  304.3  3.0  8.0  5.0 66.4 154.2 ‐2.0 0.2 462.0  4.7
    P10  304.3  3.0  8.0  5.0 66.4 154.2 ‐2.0 0.2 462.0  4.7
    P11  290.2  3.0  8.0  5.0 61.4 154.2 ‐2.6 0.5 912.0  4.6
    P12  329.3  3.0  9.0  6.0 72.7 189.0 ‐2.8 0.2 486.0  4.7
    P13  358.3  3.0  9.0  4.0 80.9 161.2 ‐2.1 ‐0.7 80.3  4.9
    P14  358.3  3.0  9.0  4.0 80.9 161.2 ‐2.1 ‐0.7 80.3  4.9
    P15  373.4  3.0  6.0  4.0 100.4 102.6 0.8 ‐3.1 0.3  5.2

    Targeting major virulence factors of Uropathogenic Escherichia coli to treat urinary tract infections
    47

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