Table 5 The top two compounds of bioisosteres – Djh1 [Compound 10, Compound 6] and Djh2 [Compound 08, Compound 19] 2D interaction diagram with target selectivity analysis.

From: Exploring target selectivity in designing and identifying PI3Kα inhibitors for triple negative breast cancer with fragment-based and bioisosteric replacement approach

Compound ID

Interaction diagram (2D)

XP Docking score (kcal/mol)

Important interactions

Target selectivity analysis

Djh1

10

−10.947

H-bond: V851, N853, π-π stacking: H855, W780

06

−10.727

H-bond: V851, Q859, Y836, π-π stacking: H855, W780, Y836

Djh2

08

−10.515

H-bond: V851, Q859, π-π stacking: Y836

19

−10.305

H-bond: V851, K802, π-π stacking: W780

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[Note: A (Alanine), R (Arginine), N (Asparagine), D (Aspartic acid), C (Cysteine), E (Glutamic acid), Q (Glutamine), G (Glycine), H (Histidine), I (Isoleucine), L (Leucine), K (Lysine), M (Methionine), F (Phenylalanine), P (Proline), S (Serine), T (Threonine), W (Tryptophan), Y (Tyrosine), V (Valine)]

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