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All Journal CHEMISTRY PROGRESS JURNAL KIMIA SAINS DAN APLIKASI Media Farmasi : Jurnal Ilmu Farmasi (Journal Of Pharmaceutical Science) Journal of Mathematical and Fundamental Sciences INDONESIAN JOURNAL OF PHARMACY JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Fitofarmaka Indonesia Jurnal Penelitian Kesehatan Suara Forikes Jurnal Wiyata : Penelitian Sains dan Kesehatan Majalah Farmaseutik Indonesian Journal of Chemistry PHARMACY: Jurnal Farmasi Indonesia (Pharmaceutical Journal of Indonesia) Jurnal Farmasi Indonesia Jurnal Ilmu Kefarmasian Indonesia Jurnal Aisyah : Jurnal Ilmu Kesehatan Sainstech Farma: Jurnal Ilmu Kefarmasian Jurnal Ilmiah Medicamento Medfarm: Jurnal Farmasi dan Kesehatan Jurnal Farmasi dan Sains Indonesia (JFSI) Journal Pharmasci (Journal of Pharmacy and Science) Open Access Indonesian Journal of Medical Reviews Archives of The Medicine and Case Reports Medical Sains : Jurnal Ilmiah Kefarmasian J-ABDIPAMAS (Jurnal Pengabdian Kepada Masyarakat) Jurnal Etnofarmasi Journal of Health Management and Pharmacy Exploration (JOHMPE) International Journal of Global Sustainable Research Medical Sains : Jurnal Ilmiah Kefarmasian Jurnal Pharma Bhakta International Journal of Contemporary Sciences (IJCS)
R, Herowati
Fakultas Farmasi Universitas Setia Budi Jl. Let. Jend. Soetoyo, Mojosongo, Surakarta.
Religion Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Decision Sciences, Operations Research & Management Earth & Planetary Sciences Economics, Econometrics & Finance Education Engineering Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Library & Information Science Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Veterinary Other

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Anchoring Analysis and Simulation of Molecular Dynamics of Dayak Onion Plant Compounds (Eleutherine bulbosa (Mill.) URB.) As an Antibacterial Candidate for Methicillin Resistant Staphylococcus aureus Pratamaa, Yuga; Rina Herowati; Nuraini Harmastuti; Andri Prasetiyo
International Journal of Contemporary Sciences (IJCS) Vol. 1 No. 3 (2024): January 2024
Publisher : PT FORMOSA CENDEKIA GLOBAL

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55927/ijcs.v2i1.8334

Abstract

MRSA infection that is growing and limited treatment is evidence that the handling and treatment of the disease is still inadequate so that appropriate drugs are needed as antibacterial against MRSA, the development of natural products, one of which is the dayak onion plant (Eleutherine bulbosa) which has the potential as antibacterial can be done with computational methods, one of which is molecular tethering, molecular dynamics and ADMET prediction. This study aims to predict the ability of natural compounds from dayak onions as antibacterial MRSA. Tethering and molecular dynamics are performed using AutoDock 4.2 and Yasara Dynamic software. The results showed that compounds with the greatest antibacterial potential were eleucanainones with binding energy of -11.91kcal / mol. The results of molecular tethering are then continued with molecular dynamics simulations. The results of molecular dynamics simulations show that the compound has a Root Mean Square Deviation (RMSD) value that is close to the native ligand. Conclusion: Dayak onion compounds (Eleutherine bulbosa) have potential as antibacterial MRSA
Analysis of Molecular Docking and Dynamics Simulation of Mahogany (Swietenia macrophylla King) Compounds Against the PLpro Enzyme SARS-COV-2 Lalu Sanik Wahyu Fadil Amrulloh; Nuraini Harmastuti; Andri Prasetiyo; Rina Herowati
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 10 No. 3 (2023): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v10i32023.347-359

Abstract

Background: Using natural ingredients as antivirals can be considered a treatment for SARS-CoV-2. One of the potential plants, mahogany (Swietenia macrophylla King), is widely used in various countries as an antiviral treatment. Paparin-like protease (PLpro) is an essential cysteine "‹"‹protease that regulates viral replication and interferes with the regulation of immune sensing. Objective: This study aims to predict which compounds in the mahogany plant have good affinity, patterns, and stability interaction against the target protein of SARS-CoV-2. Methods: The drug-likeness parameter using SwissADME was used to screen compounds that will be docked against PLpro using the Autodock program. The parameters observed in molecular docking analysis are the value of bond energy and interaction model to amino acid residues. The compounds in mahogany plants that have the best interactions were then analyzed using molecular dynamics simulation methods to determine the stability of their bonds based on the values of Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF). Results: Twenty-two compounds met the drug-likeness requirements. Molecular docking analysis showed that the compounds predicted to have the best binding affinity and have an interaction pattern similar to natural ligands towards the molecular target of PLpro are 7-deacetoxy-7-oxogedunin and 3β-hydroxy-stigmast-5-en-7-one. The molecular dynamics simulation results revealed that based on the RMSD and RMSF values, the compound 3β-hydroxy-stigmast-5-en-7-one showed higher stability than 7-deacetoxy-7-oxogedunin. Conclusion: 3β-hydroxy-stigmast-5-en-7-one and 7-deacetoxy-7-oxogedunin were predicted to have good interaction with PLPro; however, 3β-hydroxy-stigmast-5-en-7-one showed the higher interaction stability.
Development of Pocketbooks as an Education and Compliance Module for Diabetes Mellitus Patients at the Kaliwungu Health Center, Kudus, Indonesia Fitriani, Eka; Rina Herowati; Lucia Vita Inandha Dewi
Open Access Indonesian Journal of Medical Reviews Vol. 3 No. 4 (2023): Open Access Indonesian Journal of Medical Reviews
Publisher : HM Publisher

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37275/oaijmr.v3i4.351

Abstract

Diabetes mellitus (DM) is a chronic disease that requires long-term treatment. Management of DM patients is one of them by providing education. This study aimed to determine the product trial of developing a pocketbook as an educational module using the assessment parameters of experts and DM patients who meet the eligibility criteria at Kaliwungu Health Center, Kudus. This study used qualitative and quantitative analysis. Qualitative analysis in the form of suggestions and input from experts, and quantitative analysis in the form of assessment scores. The method used in this research is research and development. Product development with Borg and Gall procedures. Product trials of pocket book development as a DM patient education module at Kaliwungu Health Center, Kudus, using expert parameters including media experts at 100%, material expert I with a value of 84%, material expert II with a value of 92.3%, material expert III with a value of 100%, expert practitioners with a value of 100% and DM patients with an average value of 80.5% in the category worth using with revision.
In-Silico Analysis And Molecular Dynamics Simulation Analysis of Sida rhombifolia Compounds as Candidate Antibacterial Agents Against Methicillin-Resistant Staphylococcus aureus firdaus, alshol; Herowati, Rina; Rahmawati, Ismi; Prasetiyo, Andri; Herman, Herman
MEDFARM: Jurnal Farmasi dan Kesehatan Vol 14 No 2 (2025): Medfarm: Jurnal Farmasi dan Kesehatan
Publisher : LPPM Akafarma Sunan Giri Ponorogo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.48191/medfarm.v14i2.646

Abstract

Antibiotic resistance has become a critical issue in global health, one of which is MRSA. The dynamic problem related to the increasing MRSA infections is clear evidence that the treatment and management of this disease have not been optimally resolved, requiring the development of effective antimicrobial agents against MRSA. An exploratory method was used to assess the antibacterial activity, interaction patterns, and stability of sidaguri compounds. A total of 15 potential compounds from sidaguri were docked onto four molecular targets: PBP2a (4JCN), MecR1 (609S), FtsZ (8HTB), and SCCmec (4FAK), using the molecular docking methods AutodockTools and PyMol, followed by analysis of the amino acid residue similarity of each test ligand. The molecular docking results predicted that the compounds with the best binding affinity and interaction patterns similar to the natural ligand for their respective molecular targets were quercetin, ecdysone, and 24-methylenecholesterol. The validation parameters are calculated from RMSD and RMSF based on the In-Silico predictions. MD simulations were performed using YASARA Dynamics. The MD simulation results showed that, from the RMSD and RMSF graphs of the MRSA target molecules, quercetin, ecdysone, and 24-methylenecholesterol exhibited binding stability close to that of the natural ligand. The predicted pharmacokinetic profiles show that all three compounds have a good ADMET profile, with optimal absorption potential, adequate distribution, appropriate metabolism, and relatively low toxicity, making them promising candidates for development as antibacterial drugs against MRSA
Studi Biokemoinformatika Kandungan Kimia Daun Gatal (Laportea Aestuans L) yang Berpotensi Sebagai Antikanker Prostat Rahadi, I Wayan Surya; Herowati, Rina
Jurnal Ilmiah Medicamento Vol 12 No 1 (2026): Jurnal Ilmiah Medicamento (In progress)
Publisher : Fakultas Farmasi Universitas Mahasaraswati Denpasar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36733/medicamento.v12i1.12565

Abstract

Background: Prostate cancer remains a major cause of morbidity among men worldwide, with current therapies limited by resistance and toxicity. Natural compounds offer promising alternatives due to their structural diversity and biological compatibility.Objective: This study evaluated seven bioactive constituents from Laportea aestuans L. leaves as potential inhibitors of prostate cancer-related targets using molecular docking and pharmacokinetic profiling.Methods: Seven bioactive compounds were identified through phytochemical literature review. Molecular docking simulations were executed using AutoDock4, with interaction analysis validated via PyMOL and UCSF Chimera. Furthermore, pharmacokinetic properties and toxicological profiles were predicted using the ADMETlab webserver to assess drug-likeness and safety parameters.Results: Docking simulations revealed that LA6 exhibited the strongest affinity toward CDK2 (–9.97 kcal/mol) through hydrogen bonding with Asp145 and Lys33, while Chrysenol bound PDGFRA (–9.12 kcal/mol) at Glu644 and Val658. Compounds LA2, LA4, and LA5 also showed stable interactions with GSK-3β, suggesting modulation of Wnt signaling. ADME analysis indicated high gastrointestinal absorption and compliance with Lipinski’s Rule of Five, whereas LA6 and Chrysenol demonstrated mutagenicity and hepatotoxicity risks. Distribution profiling revealed high plasma protein binding (>90%) and moderate blood-brain barrier permeability, particularly for LA6.Conclusion: These findings highlight L. aestuans L. derivatives as promising lead candidates for prostate cancer therapy, though further in vitro and in vivo validation is required to confirm efficacy and optimize safety. This integrative computational approach underscores the role of bioinformatics in accelerating natural product-based drug discovery.
Co-Authors admaja, wika Alfian Bagas Pratama Ana Indrayati Andri Prasetiyo Arief Nurrochmad Aris Susilo Ayuning Siwi, Mayang Aditya Bahi, Rizky Resvita R. BETA K. PRAMUDYAWARDHANI Dewi, Lucia Vita Inandha Dini Afriliza Dwi Ningsih, Dwi Dyah Susilowati Eka Fitriani Eleonora Maryeta Toyo Elly Suoth Endang Sri Rejeki firdaus, alshol Franz June Navirius Gunawan Pamudji Gunawan Pamudji Gunawan Pamudji Widodo Gunawan Pamuji Widodo Gusdinar, Tutus Harno Dwi Pranowo Harsono, Samuel Budi Harsono, Samuel Budi Hasan, Rahmawaty Hasmar, Wahyu Nuraini I Ketut Adnyana Ika Purwidyaningrum Ismi Rahmawati Jausi Jannah Kartasasmita, R. E. Keswara, Yane Dila Kusniawati, Mega Ayu Lalu Sanik Wahyu Fadil Amrulloh Listyani, Tiara Ajeng M Afrizal Firmansyah M. Wahyu Ariawan M. Yogi Riyantama Isjoni Madyo Adrianto Muhamad Ansory, Hery Nugroho Wisnu Putro NURAINI HARMASTUTI Nuraini Harmastuti Nuraini Harmastuti Okky Intan Mawarni Pamudji, Gunawan Pratamaa, Yuga Purnamasari, Nur Aini Dewi Rahadi, I Wayan Surya Rahmadani Rahmadani Rahmana Emran Kartasasmita Rahmana Emran Kartasasmita Rifkarosita Putri Ginaris Rosa Juwita Hesturini Samuel Budi H Septina D Haryanti Setiaji Wisnu Wardana Sofia Mubarika Sunarti Sunarti Supriyadi T.N Saifullah Sulaiman TN Saifullah Sulaiman Tri Murti Andayani Tuti Alawiyah Tutus Gusdinar Tutus Gusdinar Kartawinata Widia Wati Widiastuti Widiastuti Widyasari, Meylinda Widyasti, Jena Hayu Widyastuti, Lita Windi Astuti Wisnu, M. Ari Wiwin Herdwiani