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

I Made Harimbawa Putra; I Putu Ari Anggara Catur Pratama; Komang Dian Aditya Putra; G. A. Desya Pradnyaswari; Ni Putu Linda Laksmiani

doi:10.51511/pr.19

I Made Harimbawa Putra Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-2020-6183
I Putu Ari Anggara Catur Pratama Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-7405-4699
Komang Dian Aditya Putra Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0003-1652-8339
G. A. Desya Pradnyaswari Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0001-5253-7211
Ni Putu Linda Laksmiani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-5492-7923

Keywords: anti-breast cancer, in silico, molecular docking, alpha-humulene

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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