The potency of alpha-humulene as HER-2 inhibitor by molecular docking

  • Putra I
  • Pratama I
  • Putra K
  • et al.
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Abstract

HER-2 overexpression is present in approximately 20% of breast cancer. This research aims to study the interactions of α-humulene to HER-2 protein by using in silico molecular docking. The experiment was carried out by HER-2 protein preparation (PDB ID 3PP0), docking validation, α-humulene optimization, and α-humulene docking. The results showed that α-humulene had binding energy of -7.50 kcal/mol, Van der Waals binding energy of -7.48 kcal/mol, and electrostatic energy of -0.02 kcal/mol. α-Humulene is potential as anti-breast cancer towards HER-2 in silico.

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Putra, I. M. H., Pratama, I. P. A. A. C., Putra, K. D. A., Pradnyaswari, G. A. D., & Laksmiani, N. P. L. (2022). The potency of alpha-humulene as HER-2 inhibitor by molecular docking. Pharmacy Reports, 2(1), 19. https://doi.org/10.51511/pr.19

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