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Putra, I Made Harimbawa
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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.
The potency of blumeatin and luteolin as caspase-1 inhibitor by molecular docking Pratama, I Putu Ari Anggara Catur; Putra, I Made Harimbawa; Pujasari, Luh Wayan Sita; Dewi, Komang Dian Merta Sari; 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 (588.097 KB) | DOI: 10.51511/pr.22

Abstract

COVID-19 infection induces inflammation by increasing cytokines such as IL-1b, IL-6, IL-18, IFN-γ, and TNF-α. IL-1b is generated by the involvement of caspase-1. Therefore, caspase-1 inhibitor can be potential for inflammation therapy caused by COVID-19 infection. This study aims to determine the potential of blumeatin and luteolin as anti-inflammatory agents by inhibiting caspase-1 using a molecular docking approach. This study was carried out by caspase-1 (PDB ID: 1RWK) preparation, blumeatin and luteolin structure optimization, docking protocol validation, and docking of blumeatin and luteolin on caspase-1. Bluematin and luteolin had a binding affinity of -5,63 kcal/mol and -5,93 kcal/mol, lower than Q158 native ligand (-3.92 kcal/mol). Similar amino acid residues in hydrogen bonds interaction were observed between Q158 native ligand, blumeatin, and luteolin with caspase-1 (GLN 283 and ARG 179). Blumeatin and luteolin are potentially anti-inflammation agents through the inhibition of the caspase-1 in silico.
Co-Authors Dewi, Komang Dian Merta Sari Ni Putu Linda Laksmiani Pradnyaswari, G. A. Desya Pratama, I Putu Ari Anggara Catur Pujasari, Luh Wayan Sita Putra, Komang Dian Aditya