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All Journal Pharmacy Reports Acta Holistica Pharmaciana
Pratama, I Putu Ari Anggara Catur
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology Other

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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.
Uji Senyawa Mirisetin Sebagai Antiinflamasi Melalui Pendekatan In Silico Molecular Docking Suryadewi, Kadek Dinda; Pratama, I Putu Ari Anggara Catur
Acta Holistica Pharmaciana Vol 4 No 1 (2022): Acta Holistica Pharmaciana
Publisher : School of Pharmacy Mahaganesha (Sekolah Tinggi Farmasi Mahaganesha)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62857/ahp.v4i1.64

Abstract

Mirisetin merupakan senyawa yang termasuk golongan flavonoid yang dapat ditemukan pada berbagai tumbuhan tropis. Senyawa mirisetin diyakini memiliki aktivitas sebagai antiinflamasi melalui penghambatan enzim penyebab inflamasi. Penelitian in silico dengan dockig molekuler dilakukan untuk mengetahui interaksi mirisetin dengan suatu protein target yaitu caspase-1. Hasil energi ikatan yang diperoleh adalah -5,95 kkal/mol. Nilai energi ikatan yang diperoleh lebih negatif dibandingkan dengan energi ikatan yang dihasilkan oleh native ligand dengan protein target yaitu sebesar -4,21 kkal/mol. Nilai energi ikatan yang lebih negatif menandakan afinitas mirisetin lebih kuat dibandingkan dengan native ligand. Native ligand dan mirisetin berinteraksi melalui ikatan hidrogen melibatkan beberapa residu asam amino. Adanya residu asam amino yang serupa menandakan mirisetin berinteraksi dengan cara yang mirip dengan native ligand dalam menghambat caspase-1.
Co-Authors Dewi, Komang Dian Merta Sari Ni Putu Linda Laksmiani Pradnyaswari, G. A. Desya Pujasari, Luh Wayan Sita Putra, I Made Harimbawa Putra, Komang Dian Aditya Suryadewi, Kadek Dinda