Eky Syahroni
Program Studi Farmasi, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Islam Bandung

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Magainin as an Antiviral Peptide of SARS-CoV-2 Main Protease for Potential Inhibitor: An In Silico Approach Taufik Muhammad Fakih; Mentari Luthfika Dewi; Eky Syahroni
Biogenesis: Jurnal Ilmiah Biologi Vol 8 No 1 (2020)
Publisher : Department of Biology, Faculty of Sci and Tech, Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/bio.v8i1.13871

Abstract

The new coronavirus (SARS-CoV-2), which caused the global pandemic Coronavirus Disease-2019 (COVID-2019), has infected nearly 206 countries. There is still little information about molecular compounds that can inhibit the development of infections caused by this disease. It is crucial to discover competent natural inhibitor candidates, such as antiviral peptides, because they have a variety of biological activities and have evolved to target biochemical machinery from different pathogens or host cell structures. In silico studies will be carried out, including protein-peptide docking and protein-protein docking, to identify, evaluate, and explore the affinity and molecular interactions of the Magainin-1 and Magainin-2 peptide molecules derived from frog skin (Xenopus laevis) to the main protease macromolecule (Mpro) SARS-CoV-2, and its effect on the ACE-2 receptor (Angiotensin Converting Enzyme-2 Receptor). Protein-peptide docking simulations show that both peptide molecules have a good affinity for the active site area of the SARS-CoV-2 Mpro macromolecule. These results were then confirmed using protein-protein docking simulations to observe the ability of the peptide molecule in preventing attachment to the ACE-2 receptor surface area. In silico studies show that Magainin-2 has the best affinity, with a bond free energy value of −3054.53 kJ/mol. Then the protein-protein docking simulation provided by Magainin-2 prevented the attachment of ACE-2 receptors, with an ACE score of 1697.99 kJ/mol. Thus, through in silico research, the Magainin peptide molecule can be further investigated in the development of new antiviral peptides for the treatment of infectious diseases of COVID-19.
Prediksi Stabilitas Mucroporin sebagai Kandidat Obat Berbasis Peptida melalui Simulasi Dinamika Molekular Taufik Muhammad Fakih; Mentari Luthfika Dewi; Eky Syahroni
Jurnal Sains Farmasi & Klinis Vol 7, No 3 (2020): J Sains Farm Klin 7(3), Desember 2020
Publisher : Fakultas Farmasi Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1071.907 KB) | DOI: 10.25077/jsfk.7.3.210-217.2020

Abstract

Beberapa peptida yang terkandung dalam racun kalajengking (Lychas mucronatus) menunjukkan beragam aktivitas biologis dengan spesifisitas tinggi terhadap target. Peptida ini memiliki efek potensial terhadap mikroba dan menunjukkan potensi untuk memodulasi berbagai mekanisme biologis yang terlibat dalam imunitas, saraf, kardiovaskular, dan penyakit neoplastik. Keragaman struktural dan fungsional yang penting dari peptida tersebut membuktikan bahwa peptida dari racun kalajengking dapat digunakan dalam pengembangan obat spesifik baru. Melalui penelitian ini akan dilakukan identifikasi, evaluasi, dan eksplorasi terhadap stabilitas peptida Mucroporin yang diproduksi dari racun kalajengking dengan menggunakan simulasi dinamika molekular. Sekuens molekul peptida Mucroporin dimodelkan dengan menggunakan server PEPstrMOD. Konformasi terbaik hasil pemodelan dipilih untuk diamati stabilitasnya dengan menggunakan software Gromacs 2016.3. Trajektori yang terbentuk kemudian dianalisis berdasarkan visulasiasi dengan menggunakan software VMD 1.9.4 serta dilakukan analisis grafik RMSD dan RMSF. Hasil analisis trajektori dari simulasi dinamika molekular membuktikan bahwa molekul peptida Mucroporin-S2 memiliki stabilitas yang paling baik. Dengan demikian, molekul peptida tersebut diprediksi dapat dipilih sebagai kandidat obat berbasis peptida.