Table 5 Binding free energy extracted by the umbrella sampling method for three compounds 1, 7 and 8 and two known drugs erlotinib (1M17) and Osimertinib (4ZAU) in bound state with EGFR protein.

From: Imidazole[1,5-a]pyridine derivatives as EGFR tyrosine kinase inhibitors unraveled by umbrella sampling and steered molecular dynamics simulations

Compound

ΔGcal (PMF) (kcal/mol)

1–3a

 − 12.8

7–3g

 − 11.7

8–3h

 − 10.6

Erlotinib

 − 9.1

Osimertinib

 − 8.7

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