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Journal : Journal of Multidisciplinary Applied Natural Science

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 - Hardjono - Kustiono - Siskandar A. Tri Widodo, A. Tri A.A. Ketut Agung Cahyawan W Aan Nurhasanah Abdul Aman Achmad Hidayat Sutawidjaya Achmad Rifa’i, Achmad ACHMAD RIFAI Achmad Rifai RC Achmad Rifai RC, Achmad Achmad Sutawijaya Adi Nur Cahyono Adi Prehanto Agnes Nanda Saputri Agus Hermanto Agus Nuryatin Agus Yuwono Agus Yuwono Agus Yuwono Ahmad Badawi Saluy Ahmad Busyairi, Ahmad Ahmad Habibie, Ahmad Akhilia, Tudrika Akhlilia, Tudrika Akhmad Syaikhoni Alam, M. Nurul Ali Formen Almira Jovankova Yunan Amin Yusuf Ana Mufidatus Saadah Andi Mursidi Andreanna Kusuma Wardhani Andri Yulianto Andriana, Zehan Anggraini, Shomalla Fadilah Anggraini, Yeni Anggraini, Yeni Ani Rusilowati Anik Aslikhah Antonius Tri Widodo Arief Yulianto Arika Palapa Aris Dwiyanto Ariyantho, Ariyantho Arzyana, Aan Dwi Ashri, Haningtiyas Nur Shalati Ashri, Haningtiyas Nur Shalati Asmawi, Chairunnisa AT. Widodo, AT. Atik Yuliyani Bagus Kisworo, Bagus Bambang Subali Bambang Subali Bambang Subali Belita Yoan Intania Beni Habibi Budi Dyah Lestari Bunyamin Bunyamin Bunyamin Bunyamin Cahyo Budi Utomo Chandra, Klara Kharisma Bunga Cinta Salim, Clarrisa Vicky Fidela Damayanti, Laila Damayanti, Lilis Decky Avrilianda Desi Wulandari, Desi Dewi Seswita Zilda Dewi, Kiky Rosita Diah Haryani, Diah Dian Fajarwati, Dian Dienti, Lulu Sania Djoko Widodo Durroh, Lum’Atud Dwi Kurniawati Handayani Dwi Setyowati Dwi Wahyu Nugraeni DYP. Sugiharto, DYP. 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