Table 2 The top two compounds – Djh1 and Djh2 (2D interaction diagram), were compared with Inavolisib with target selectivity analysis with Inavolisib.

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)

Important interactions

Target Selectivity

Djh1

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

Djh2

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H-bond: V851, π-π stacking: W780

Inavolisib

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H-bond: Q859, S854, D933, π-π stacking: Y836

Alpelisib

H-bond: V851, S854, Q859

Copanlisib

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H-bond: V851, N853, D933, π-π stacking: W780, π-cation: Y836

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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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