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All Journal Pharmacy Reports
Pradnyaswari, G. A. Desya
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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The potency of alpha-humulene as HER-2 inhibitor by molecular docking Putra, I Made Harimbawa; Pratama, I Putu Ari Anggara Catur; Putra, Komang Dian Aditya; Pradnyaswari, G. A. Desya; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 2 No. 1 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (813.372 KB) | DOI: 10.51511/pr.19

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.
Co-Authors Ni Putu Linda Laksmiani Pratama, I Putu Ari Anggara Catur Putra, I Made Harimbawa Putra, Komang Dian Aditya