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All Journal PROSIDING SEMINAR NASIONAL JURNAL KIMIA SAINS DAN APLIKASI Majalah Obat Tradisional Squalen Bulletin of Marine and Fisheries Postharvest and Biotechnology Indonesian Journal of Chemistry Jurnal Biomedika Journal of Multidisciplinary Applied Natural Science Proceeding Biology Education Conference
Respati Tri Swasono
Department Of Chemistry, Faculty Of Mathematics And Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Physics Public Health

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Antiplasmodial and Metabolite Profiling of Hyrtios sp. Sponge Extract from Southeast Sulawesi Marine Using LC-HRMS, Molecular Docking, Pharmacokinetic, Drug-likeness, Toxicity, and Molecular Dynamics Simulation Pulung, Maria Ludya; Swasono, Respati Tri; Sholikhah, Eti Nurwening; Yogaswara, Radite; Primahana, Gian; Raharjo, Tri Joko
Journal of Multidisciplinary Applied Natural Science Vol. 5 No. 2 (2025): Journal of Multidisciplinary Applied Natural Science
Publisher : Pandawa Institute

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47352/jmans.2774-3047.259

Abstract

Hyrtios sponge is known to possess alkaloid compounds that may exhibit in vitro activity against Plasmodium falciparum. The aim of this study was therefore to isolate and characterise the antiplasmodial active compounds of Hyrtios sp. Sponges collected from the island of Podang-Podang, South Sulawesi, Indonesia. In addition, the LC-HRMS analysis was performed on the active fractions of methanol and ethyl acetate extract to evaluate their antiplasmodial activity. We also validated the in silico antiplasmodial activity of PfDHFR-TS with molecular docking, pharmacokinetics, drug likeness, toxicity, and molecular dynamics analysis. The molecular docking studies showed that the synthesized extremes would have high binding affinity to PfDHFR-TS, thus confirming their potential as powerful enzyme inhibitors. Moreover, the pharmacokinetic and drug-likeness calculations showed that all compounds met the requirements for sufficient resistance and bioavailability, indicating potential as therapeutic candidates. The results of the toxicity analysis indicated that the compounds had a relatively good safety profile, but some potential adverse reactions in the renal and cardiac vasculature could not be excluded. Molecular dynamics simulations confirmed that the complexes formed between the ligand and the target were stable, and the low RMSD value indicated that the active site interactions were also quite stable. These observations reinforce the notion that the extract from Hyrtios sp. not only shows remarkable antimalarial activity but also exhibits pharmacological properties of a prospective drug candidate, which encourages further work in the development of malaria combination therapy both in clinical assessment and comprehensive mechanism of action investigation.
Co-Authors Adita Yuniati Puspitasari Ahmad Saparhadi Eko Sri Kunarti Eko Sri Kunarti Erwin Nur Indiarto Eti Nurwening Sholikhah Fandhi Adi Wardoyo Firmansyah Karim Fitri Rizki Amalia Garnis Putri Erlista Harno Dwi Pranowo Harno Dwi Pranowo Indriana Kartini Indriana Kartini Ira Nur Arba’atul Jannah Jefry Presson Lukas Pardosi Masteria Yunovilsa Putra Meta Permata Putri Naseer Ahmed Norainny Yunitasari Primahana, Gian Pulung, Maria Ludya Sabirin Matsjeh Salim Mustofa Slamet Raharjo Susan Primadevi Syamsul Arifin Tri Joko Raharjo Tri Joko Raharjo Tri Joko Raharjo Tri Rini Nuringtyas Tutik Murniasih Yekti Asih Purwestri Yogaswara, Radite Yosi Bayu Murti Zulfah Az Zahra