Table 4 Analysis of the quantum chemical descriptors of the top two compounds – Djh1 and Djh2, along with Inavolisib.

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

Compounds

HOMO

LUMO

ΔE

I

A

χ

Μ

η

Σ

ω

Djh1

−5.78406

−2.0863

3.697757

5.784055

2.086298

3.935177

−3.93518

1.848879

0.540868

4.18784

Djh2

−6.15631

−1.49962

4.656687

6.156307

1.49962

3.827964

−3.82796

2.328343

0.42949

3.146724

Inavolisib

−4.97288

−0.42259

4.55029

4.972883

0.422593

2.697738

−2.69774

2.275145

0.439532

1.599413

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