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All Journal Jurnal Ilmiah Farmasi MIMBAR (Jurnal Sosial dan Pembangunan) Pharmaciana: Jurnal Kefarmasian Jurnal Matematika & Sains Dharmakarya : Jurnal Aplikasi Ipteks Untuk Masyarakat Indonesian Journal of Pharmaceutical Science and Technology Acta Pharmaceutica Indonesia JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) ALCHEMY Jurnal Penelitian Kimia JSFK (Jurnal Sains Farmasi & Klinis) JURNAL ILMU KEFARMASIAN INDONESIA Jurnal Mandala Pharmacon Indonesia Majalah Farmasetika Jurnal Ilmiah Farmasi Farmasyifa Jurnal Ilmiah Ibnu Sina (JIIS): Ilmu Farmasi dan Kesehatan Jurnal Riset Farmasi Pharmaceutical Sciences and Research (PSR) Bandung Conference Series: Pharmacy Borneo Journal of Pharmacy Kartika : Jurnal Ilmiah Farmasi
Sani Ega Priani
Farmasi, Fakultas Matematika Dan Ilmu Pengetahuan Alam, Universitas Islam Bandung
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Public Health Social Sciences Other

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Journal : Pharmaceutical Sciences and Research (PSR)

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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 Ainul Fatihah Halim Amila Gadri Anan Suparman Anan Suparnan Anindi Febrilia Aprian Dwiatama Budi Prabowo Soewondo Clarisa Ananda Putri Putri Darijanto, Sasanti Tarini Debby Prihasti Ayustine Delfiana Aura Efrida Desti Puspa Rahayu Dina Mulyanti Dina Mulyanti Dinda Ayu Fauziyah Dinnanda Yussepina Wulansari Dinnanda Yussepina Wulansari Dona Indriastuti Dyah Ayu Nurismawati Faqih Radina Faqih Radina Fetri Lestari Fetri Lestari Fitrianti Darusman Frida Anggita Amalia G.C. Eka Darma Gita Cahya Eka Darma Gita Cahya Eka Darma Hanifa Rahma Hasna Syakira Fauziah Indah Ayu Lestari Indra Topik Maulana Iwo, Maria Immaculata Kiki Mulkiya Lanny Mulqie Livia Syafnir Livia Syafnir Maria Immaculata Iwo Maria Immaculata Iwo Melati Sasabila Mentari Luthfika Dewi Mira Nurseha Muhammad Taufik Septian Nazela Constantia Hilyatul Aulia Neneng Alifia Nur Fauziah Nurrayyan Nurrayyan Nurrayyan, Nurrayyan Rafanisa Apriansah Ratih Aryani Ratih Aryani Restianti Mutiara Rizki Anggara Permana Rizza F. Nurasyfa Robby Prayitno Saadiya Noerman Salsabilla Wijaya Sasanti Tarini Darijanto Sasanti Tarini Darijanto, Sasanti Tarini Shelma Azhari Abdilla Siti Anggina Ismiyati Solihat Sri P. Fitraningsih Sri Peni Fitrianingsih Sri Peni Fitrianingsih Sri Yulianingsih Somantri Suciati, Tri Syifa Siti Fatimah Azzahro Tati Kurniati Taufik Muhammad Fakih Tia Nur Setianty Tri Suciati Tri Suciati Vina Azzahra Siti Nurhedian Widad Aghnia Shalannandia Wulan Kartika Dewi Yasmin Ramadania Burhanudin Zainab Zahira Azzahra Zalfa Ainun Rozak