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All Journal Jurnal Ilmiah Farmasi JURNAL KIMIA SAINS DAN APLIKASI Pharmaciana: Jurnal Kefarmasian Media Farmasi : Jurnal Ilmu Farmasi (Journal Of Pharmaceutical Science) Biogenesis: Jurnal Ilmiah Biologi al-Kimiya Journal of Biomedicine and Translational Research The Journal of Pure and Applied Chemistry Research Jurnal Riset Kimia Pharmacon JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) Jurnal Biodjati ALCHEMY Jurnal Penelitian Kimia BIOEDUSCIENCE Majalah Farmasi dan Farmakologi (Trends in Pharmacy and Pharmaceutical Sciences) JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Inovasi Hasil Pengabdian Masyarakat (JIPEMAS) Journal of Tropical Pharmacy and Chemistry Molekul: Jurnal Ilmiah Kimia Jurnal Ilmiah Farmasi Farmasyifa Poltekita: Jurnal Pengabdian Masyarakat Pharmaceutical Sciences and Research (PSR) Makara Journal of Science Bandung Conference Series: Pharmacy Borneo Journal of Pharmacy
Taufik Muhammad Fakih
Department Of Pharmacy, Faculty Of Mathematics And Natural Sciences, Universitas Islam Bandung, Bandung, 40116|Universitas Islam Bandung|Indonesia
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Earth & Planetary Sciences Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Public Health Other

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Journal : Molekul: Jurnal Ilmiah Kimia

 1 
Computational Study of Scorpion Venom (Lychas Mucronatus) Activity as Antimicrobial Peptides (AMPs) to the SARS-CoV-2 Main Protease for the Future Coronavirus Disease (COVID-19) Inhibitors Taufik Muhammad Fakih
Molekul Vol 16, No 2 (2021)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (797.075 KB) | DOI: 10.20884/1.jm.2021.16.2.715

Abstract

The 2019 coronavirus pandemic disease (COVID-19) is still declared a global pandemic by the World Health Organization (WHO). Therefore, an effort that is considered effective in finding therapeutic agents is needed to prevent the spread of COVID-19 infection. One of the steps that can be chosen is by utilizing antimicrobial peptides (AMPs) from animal venom by targeting the specific receptor of SARS-CoV-2, namely the main protease (Mpro). Through this research, a computational approach will be conducted to predict antiviral activity, including protein-peptide docking using PatchDock algorithm, to identify, evaluate, and explore the affinity and molecular interactions of four types of antimicrobial peptides (AMPs), such as Mucroporin, Mucroporin-M1, Mucroporin-S1, and Mucroporin-S2 derived from scorpion venom (Lychas mucronatus) against main protease (Mpro) SARS-CoV-2. These results were then confirmed using protein-peptide interaction dynamics simulations for 50 ns using Gromacs 2016 to observe the molecular stability to the binding site of SARS-CoV-2 Mpro. Based on protein-peptide docking simulations, it was proven that the Mucroporin S-1 peptides have a good affinity against the active site area of SARS-CoV-2 Mpro, with an ACE score of −779.56 kJ/mol. Interestingly, Mucroporin-S1 was able to maintain the stability of its interactions based on the results of RMSD, RMSF, and MM/PBSA binding free energy calculations. The results of the computational approach predict that the Mucroporin-S1 peptide is expected to be useful for further research in the development of new antiviral-based AMPs for the COVID-19 infectious disease. 
Co-Authors Adryan Fristiohady Akmal Syihabuddin Aldhiya Nurshafa Huwaida Alivia Dyanira Anggi Arumsari Annisa Fitriyani Suryana Annisa Meilani Annisa Meilani Arfan Arfan Arini Nabila Putri Aulia Fikri Hidayat Budi Prabowo Soewondo Dewi, Mentari Luthfika Dewi, Mentari Luthfika Diar Herawati Dina Mulyanti Dina Mulyanti Dwi Syah Fitra Ramadhan Eky Syahroni Faqih Radina Faqih Radina Farendina Suarantika Farendina Suarantika Firda Aulia Jannati Firliani Dwiputri Fitrianti Darusman Gina Fuji Nurfarida Gita Cahya Eka Darma Hilda Aprilia, Hilda Latifa Hana Silfadani Lina Jamilah Liza Dzulhijjah Marillia, Viola Mentari Luthfika Dewi Muhammad Fillah Nabila Shofura Mahardhika Nadhifah Mauludia Rinaldie Nandhy Agustian Luca Pratama Nawang Wulan Rachmatillah Prastowo Putri Nurfadillah Hazar Putri, Nawang Wulan Rachmatillah Prastowo Resty Imfyani Sofyan Ridwan Wijaya Rizki Nuzulfikri Rizki Nuzulfikri Robby Prayitno Robby Prayitno Robby Prayitno Rohayah Rohayah Salsabilla Wijaya Sani Ega Priani Sellygani Budi Vaelani Sintya Suherlan Siti Ainun Rohaniah Siti Hardianti Syahrizal Nazala Sylvie Kurniasih Tanisa Maghfira Syarza Teti Sofia Yanti Trully Nouval Larasati Viola Marillia