Calculated potential energy of interaction (ΔE) and free energy of hydration (ΔG) for the interaction of BQR and derivatives with PD-L1
Compounds
ΔE (kcal/mol)
ΔG (kcal/mol)
BMS-202
–82.03
–22.43
Flurbiprofen
–47.44
–15.02
BQR
–59.00
–5.59
BQR-4
–92.70
–13.90
BQR-8
–49.85
–6.30
BQR-13
–77.70
–10.25
BQR-14
–80.90
–14.50
B-1
–101.11
–6.60
B-2
–104.10
–13.30
B-3
–99.95
–5.62
BQR: brequinar; PD-L1: programmed death-ligand 1
Declarations
Author contributions
GV: Investigation, Visualization, Software, Methodology. CB: Conceptualization, Investigation, Writing—original draft, Writing—review & editing, Supervision. Both authors read and approved the submitted version.
Conflicts of interest
Both authors declare that they have no conflicts of interest.
Ethical approval
Not applicable.
Consent to participate
Not applicable.
Consent to publication
Not applicable.
Availability of data and materials
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