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All Journal Indonesian Journal of Biotechnology Jurnal Sains Teknologi dan Lingkungan (JSTL) Abdimasku : Jurnal Pengabdian Masyarakat Prosiding Seminar Nasional Biologi Journal of Science and Technology Research for Pharmacy
R Susanti
Universitas Negeri Semarang
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Computer Science & IT Economics, Econometrics & Finance Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences

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Journal : Journal of Science and Technology Research for Pharmacy

 1 
Study In Silico of the Activity of Bioactive Compounds from Cinnamon (Cinnamomum verum) Bark as Anti-inflammatory Prima Gita Islami Islami; R Susanti
Journal of Science and Technology Research for Pharmacy Vol. 4 No. 1 (2024): Journal of Science and Technology Research for Pharmacy
Publisher : Universitas Negeri Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/jstrp.v4i1.6189

Abstract

Cinnamon bark (Cinnamomum verum) contains various bioactive compounds that can be used in drug development, one of which is anti-inflammatory. Inflammation is the body's defense response to the occurrence of an injury from objects unknown to the body, such as bacterial infections, trauma, autoimmune, viruses and toxins. The purpose of this study was to determine the content of bioactive compounds in cinnamon bark. This research method was carried out using the Dr. Duke's Phytochemical database. Duke's Phytochemical database to collect bioactive compounds in cinnamon bark, PubChem to download the ligand structure of bioactive compounds, PASS (Prediction of Activity Spectra for Substance) Online for screening the anti-inflammatory activity value of bioactive compounds, SEA and Swiss Target Prediction are used to determine the target protein, STRING is used to analyze the interaction between target proteins, Cytoscape is used to predict tissue topology, Pyrex is used for molecular docking, and Biovia Discovery Studio is used to visualize docking results. There are 16 cinnamon bark compounds that have a Pa value > 0.5. Based on the docking results, compounds that have a Pa value> 0.5. Based on docking results, beta caryopyhllene, caryopyhllene, fatty acid, and isocaryopyhllene compounds have PPARA activator mechanism with binding affinity of -7.4 kcal/mol, -7.9 kcal/mol, -7.8 kcal/mol, and -5.6 kcal/mol. Caffeic acid compounds have an MMP-9 activator mechanism with a binding affinity of -5.7 kcal/mol. Visualization of docking results shows that isocaryopyhllene and caffeic acid compounds have similar interactions and amino acid residues with control drugs so that they can be used as anti-inflammatory agents.
In Silico Drug Design of Sembukan (Paederia scandenz) As Anti-Breast Cancer Agents Eva Ulfiatus Shofia; R. Susanti
Journal of Science and Technology Research for Pharmacy Vol. 5 No. 1 (2025): Journal of Science and Technology Research for Pharmacy
Publisher : Universitas Negeri Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/jstrp.v5i1.27527

Abstract

cancer is a disease of excessive cell growth and is one of the cases of disease that has increased every year. cancer treatment therapy in the form of chemotherapy drugs has various side effects so that safer long-term treatment is needed, namely using herbal medicines such as sembukan plants (Paederia scandens). This research was conducted using experimental methods computationally through in silico methods as a potential prediction test as a reference for further studies. isolate compounds are carried out molecular tethering against progesterone, estrogen, HER2, and NfkB receptors using PyRx 0.8 software. Then the isolated compounds were tested for the feasibility of chemical and pharmacokinetic properties and toxicity using the Lipinski Rules of Five data base and ADMETLab 3.0. Furthermore, visualization was carried out to see the bonding interaction between ligand and receptor protein using Biovia Discovery Studio 2024 software. Based on the results of molecular tethering compounds Kaempferol 3-rutinoside-7-glucoside, Cosmetin, Quercetin 3-o-rutinoside-7-o-glucoside, Daidzein and Linarin have the potential as inhibitors respectively against progesterone, HER2, Nf-kB, estrogen and overall average receptors with each binding affinity value of -9. 6 kcal/mol, -9.8 kcal/mol, -9.8 kcal/mol, -10.8 kcal/mol, -8.9 kcal/mol and -9.0 kcal/mol respectively. The best physico-chemical properties were obtained for Daidzein and Linarin compounds. Visualization data generated that Kaempferol 3-rutinoside-7-glucoside, Cosmetin, Quercetin 3-o-rutinoside-7-o-glucoside, Daidzein and Linarin compounds have similar interactions and amino acid residues with control drugs so that they are predicted to have similar pharmacological effects as breast anticancer.
Co-Authors Adi Franata Jaya Anisa Dewi Sri Puspitasari Ari Yuniastuti Asih, Tri Sri Noor Damar Galih Dewi Mustikaningtyas Eva Ulfiatus Shofia Farah Fitrotun Nisa’ Fidia Fibriana Fitri Arum Sasi, Fitri Arum Margareta Rahayuningsih Muchamad Dafip Naina Rizki Kenarni Noor Aini Habibah Novita Kusuma Wardani Nur Rahayu Utami Prima Gita Islami Islami Retno Sri Iswari Riska Laila Mukaromah Sasabila Mumtaz Sugianto - Syamsul Arifin Talitha Widiatningrum Wulan Christijanti