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All Journal Pharmaciana: Jurnal Kefarmasian Indonesian Journal of Pharmaceutical Science and Technology Jurnal Ilmu Pangan dan Hasil Pertanian Martabe : Jurnal Pengabdian Kepada Masyarakat Dalton : Jurnal Pendidikan Kimia dan Ilmu Kimia To Maega: Jurnal Pengabdian Masyarakat Abdi: Jurnal Pengabdian dan Pemberdayaan Masyarakat Jurnal Ilmiah Farmako Bahari JAMAIKA: Jurnal Abdi Masyarakat Parapemikir Jurnal Ilmiah Farmasi
Riska Prasetiawati
Departemen Kimia Farmasi Analisis, Jurusan Farmasi, Fakultas MIPA, Universitas Garut, Garut - Indonesia
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Economics, Econometrics & Finance Education Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Medicine & Pharmacology Physics Public Health Social Sciences Other

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Journal : Pharmaciana: Jurnal Kefarmasian

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In silico study: secondary metabolites from malay apple (Syzygium malaccense (L.) Merr. & L.M. Perry) as potential breast cancer treatments Riska Prasetiawati; Nawadhir Fauzan; Meilia Suherman
Pharmaciana Vol 13, No 3 (2023): Pharmaciana
Publisher : Universitas Ahmad Dahlan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12928/pharmaciana.v13i3.26537

Abstract

Breast cancer has the highest prevalence of all cancers. Breast cancer has overtaken lung cancer as the leading cause of global cancer incidence in 2020, accounting for 2,261,419 new cases, or 11.7% of all new cancer cases worldwide. Among the efforts that can be done are efforts to find breast cancer medications that are safe and selective for the treatment and prevention of cancer, particularly those derived from medicinal plants. The Malay apple (Syzygium malaccense (L.) Merr. and L.M. Perry) is one plant that has been extensively examined and proved to have an antiproliferative effect. The pharmacophore modelling, molecular docking, and molecular dynamic approach was conducted on 155 active compounds of Malay apple to alpha and beta estrogen receptors. According on the results of ER-lamda docking, numerous substances have binding free energy values less than 4-OHT yet are not bound to important amino acids, as the result, it is not continued to the next test. On other side, with a fit score of 45.81, rutin was potentially selective for ER-beta receptors, molecular docking to ER-beta obtained that rutin was predicted to have breast cancer activity with a free binding energy value of -10.6 kcal /mol with better conformation and affinity compared to native ligand (genistein), and bound to essential amino acids as anticancer breast at ARG 346, GLU 305,  and molecular dynamics simulations show that the compound has good stability when binding to the receptor. In silico toxicity prediction from rutin showed outcomes that match the requirements for the candidate drug. However, because it does not match the ADME prediction and Lipinsky's rule of five, rutin must be optimalization to improve its pharmacokinetic and pharmacological profile before it can be further explored as a therapeutic option for the treatment of breast cancer that targets the ER- receptor.
Co-Authors Annisa Umi Humairah Benny Permana Benny Permana Benny Permana Benny Permana Citra Puja Dang Soni Dani Ramdani Dian Novita Sari Effan Cahyati J Effan Cahyati Junaedi Fadhilah Utami Fany Eka Puspita Faridhatul Khairiyah Fatimah Nasution Fatimah Nasution Gilang Rahmat Ilmi Rizki Febrianti Meilia Suherman Muhammad Arideira Muhammad Fadly Amin Nawadhir Fauzan Nisa Shifa Abdillah Nisa Zakiyatun Nafisah Nova Savira Novriyanti Lubis Nuriani Rahayu Saidah Rahmawati Rahmawati Resty Purnamasari Sakti Nunggal Agung Silviyanita Isna Seftila Suryana, Shendi Tedjo Narko Triana Ramadhanty Wita Nur Khairani