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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 : Pharmaceutical Sciences and Research (PSR)

 1 
Dermaseptin-Based Antiviral Peptides to Prevent COVID-19 through In Silico Molecular Docking Studies against SARS-CoV-2 Spike Protein Fakih, Taufik Muhammad
Pharmaceutical Sciences and Research
Publisher : UI Scholars Hub

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Abstract

A pandemic coronavirus disease of 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has now been declared a global pandemic by the World Health Organization. The search for new drugs, especially by utilizing antiviral peptides is a very potential area. Through this study, protein-peptide docking and protein-protein docking simulations were conducted using in silico methods to identify, evaluate, and explore the molecular affinity and interaction of dermaseptin peptide molecules produced by frogs of the genus Phyllomedusa against the SARS-CoV-2 spike protein macromolecule, and its effect on attachment to the surface of the ACE-2 (Angiotensin Converting Enzyme-2) receptor. Protein-peptide docking simulation results show that dermaseptin-S9 peptide molecule has the best affinity to the active site of SARS- CoV-2 spike protein macromolecule binding site, with a binding free energy value of −792.93 kJ/mol. Then the results of protein-protein docking simulations proved that dermaseptin-S9 peptide molecule was able to prevent the attachment of SARS-CoV-2 spike protein to the surface of the ACE-2 receptor, with a total energy value of 517.85 kJ/mol. Therefore, it is hoped that dermaseptin-S9 peptide molecule can be further studied in the development of novel antiviral peptide candidates for the control of COVID-19 infectious disease.
Comprehensive In Silico Analysis of Christinin Molecular Behaviour from Ziziphus spina-christi Leaves on Propionibacterium acnes Darusman, Fitrianti; Fakih, Taufik Muhammad
Pharmaceutical Sciences and Research
Publisher : UI Scholars Hub

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Abstract

The role of in silico studies in the discovery of new drugs is very important and interesting in the recent years, where the results can be used as confirmation of the results of in vitro tests carried out experimentally in the laboratory. One of the herbal ingredients is Ziziphus spina-christi leaves with effective antibacterial activity, such as for acne-causing bacteria, namely Propionibacterium acnes. This is because it contains main secondary metabolites with saponins as the major components which contain christinin as its active compound. There are four known types of christinin, namely christinin-A, christinin-B, christinin-C, and christinin-D. In this study, the molecular interaction of the christinin compound was tested to predict its affinity for Propionibacterium acnes compared to clindamycin, as well as to determine the level of safety on the skin so that it can be applied as a topical anti-acne dosage form. In silico studies, including molecular docking and toxicity prediction, were used to assess the activity of four molecules of the christinin compound on c-Jun N-terminal kinase (JNK) macromolecules. The christinin molecules form a strong and stable molecular interaction with the active site of the binding of c-Jun N-terminal kinase (JNK) macromolecules. Interestingly, the christinin compound molecules also has a fairly good level of safety based on the three identified parameters. Based on this results christinin compound molecules has potential to be developed as c-Jun N-terminal kinase (JNK) inhibitors candidate to control of skin infections caused by Propionibacterium acnes which has potential as a topical anti-acne.
Insights into Molecular Interaction of Flavonoid Compounds in Citrus Peel Bound to Collagenase and Elastase Enzymes: A Computational Study Priani, Sani Ega; Fakih, Taufik Muhammad
Pharmaceutical Sciences and Research
Publisher : UI Scholars Hub

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Abstract

Citrus peels contain various phytochemical active compounds such as flavonoids that are useful for antiaging cosmetic products. This study was conducted to identify the anti-collagenase and anti-elastase activities of flavonoid compounds in citrus peel and to determine the molecular interaction mechanism using the molecular docking method. The study was carried out through several stages, including preparation of enzyme macromolecules, preparation of flavonoid compound molecules, validation of molecular docking, identification of binding-free energy, visualization of interaction conformations, and predictions of molecular skin toxicity. The result showed that the flavonoid compounds in citrus peel (hesperidin, naringin, nobiletin, and tangeretin) could bind to collagenase and elastase enzymes. Naringin has the highest affinity for the collagenase enzyme with the binding-free energy of −9.52 kcal/mol, while nobiletin has the highest affinity for the elastase enzyme with the binding-free energy of −6.44 kcal/mol. Compared to EGCG (epigallocatechin gallate), the flavonoid compounds have a lower affinity for the collagenase enzyme but a higher affinity for elastase enzymes. Hydrogen bonds and the hydrophobic interactions dominate the interaction between citrus peel’s flavonoids against the enzymes. When applied to the skin, flavonoid compounds are predicted to have no risk of skin toxicity. The flavonoid compounds of citrus peels are expected to have anti-collagenase and anti-elastase activities.
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