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Table 3 Receptor interactions and binding energies of the compound X and erlotinib into the active pocket site of EGFR catalytic domain

From: Bioassay-guided isolation and in Silico characterization of cytotoxic compounds from Hemimycale sp. Sponge targeting A549 lung cancer cells

NO.

Compound

Sa kcal/mol

RMSD_Refineb

Amino acid bond

Distance A֯

E (Kcal mol)

1

Compound 1

-4.789

1.29

LYS 721 / H-acceptor

3.12

-3.3

LYS 721 / pi-H

3.65

-0.5

2

Compound 2

-4.421

1.61

CYS 773 / H-acceptor

3.07

-3.3

3

erlotinib

-5.847

1.53

Lys 721/H-acceptor

3.53

-2

Val 702/ pi-H

3.82

-0.8

Cys 773 / pi-H

3.98

-0.5

Leu 820 /pi-H

3.83

-0.6

  1. a S: the score of a compound placement inside the protein binding pocket
  2. b RMSD_Refine: the root-mean-squared-deviation (RMSD) between the predicted pose and those of the crystal one (after and before refinement process, respectively)
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BMC Chemistry

ISSN: 2661-801X

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