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All Journal Indonesian Journal of Pharmaceutical Science and Technology Jurnal Kimia Riset Jurnal Penelitian Pendidikan IPA (JPPIPA) JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Kartika Kimia JURNAL FARMASI GALENIKA Indonesia Natural Research Pharmaceutical Journal (INRPJ) Science Midwifery Jurnal Abdimas Kartika Wijayakusuma Borneo Journal of Pharmacy
Aiyi Asnawi
School of Pharmacy, ITB Bandung Jl. Ganesha No. 10 Bandung, Jawa Barat-Indonesia
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Dentistry Education Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Physics Public Health Social Sciences Veterinary Other

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Marine Sponge Xestospongia sp.: A Promising Source for Tuberculosis Drug Development - Computational Insights into Mycobactin Biosynthesis Inhibition Arfan, Arfan; Asnawi, Aiyi; Aman, La Ode
Borneo Journal of Pharmacy Vol. 7 No. 1 (2024): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v7i1.5513

Abstract

Mycobacterium tuberculosis (MTB) remains the leading cause of infection, with a significant fatality rate, owing primarily to drug resistance. MTB contains the enzyme salicylate synthase, which regulates mycobactin production to bind iron ions from the host cell, facilitating the bacteria to grow and reproduce. This study investigates the potential of marine sponges to inhibit the MTB salicylate synthase by exploiting a computational approach combining molecular docking and dynamics simulations. Forty-six compounds from Xestospongia sp. were chosen from the Marine Natural Products database. The docking results selected four compounds (CMNPD15071, CMNPD7640, CMNPD26706, and CMNPD7639) from this sponge, which provide more negative binding energy than their inhibitors (RVE). After reclassifying their interactions, such as hydrophobic and hydrogen bonds, CMNPD15071 (Sulfuric acid mono-(8-methoxy-12b-methyl-6-oxo-2,3,6,12b-tetrahydro-1H-5-oxa-benzo[k]acephenanthrylen-11-yl) ester) and CMNPD7640 (secoadociaquinone B) performed molecular dynamics simulations to assess their stability. These two compounds show a promising stability profile compared to RVE based on RMSD, RMSF, SASA, and gyration analysis. Furthermore, the binding affinity prediction of these two compounds using the MM/GBSA calculation method reveals that CMNPD15071 (-38.48 kJ/mol) had the highest affinity for binding to MTB salicylate synthase compared to RVE (-35.36 kJ/mol) and CMNPD7640 (-26.03 kJ/mol). These findings demonstrate that compounds from Xestospongia sp. can block MTB mycobactin biosynthesis by inhibiting salicylate synthase.
Effect of Solvent Polarity on Antioxidant and Antidiabetic Activity of Kesambi Leaf Extract (Schleichera oleosa L.) Nursamsiar, Nursamsiar; Marwati, Marwati; Sami, Fitriyanti J.; Nur, Syamsu; Kasmawati, Henny; Asnawi, Aiyi
Jurnal Penelitian Pendidikan IPA Vol 11 No 1 (2025): January
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v11i1.9439

Abstract

Kesambi (Schleichera Oleosa (L.) is one of the beneficial plants in Indonesia which contains fenolic and flavonoids that exhibit antioxidant properties. The presence of antioxidants in plants could be associated with antidiabetic activity of these plants. This research was conducted to determine the antioxidant and antidiabetic activities of n-hexane, ethyl acetate, acetone and methanol extracts from Kesambi leaves. Extraction was carried out by the ultrasonic assisted extraction (UAE) method. The antioxidant activity was determined quantitatively by DPPH and ABTS method, while the antidiabetic activity was evaluated by using α-glukosidase inhibition method. The IC50 values from the determination of antioxidant and antidiabetic activities were obtained by using Microplate reader at the maximum wavelength. Results of the antioxidant determination DPPH method showed that IC50 values of n-hexane, ethyl acetate, acetone and methanol extracts were 414.1993; 57.7862; 6.33 dan 13.4558 µg/mL, respectively. And for ABTS method showed 162.679; 22.6684; 10.7975; dan 146.869 µg/mL. This indicates the acetone and methanol extracts give the best results in antioxidant activity. Meanwhile, IC50 values of in vitro antidiabetic activity of n-hexane, ethyl acetate, acetone and methanol extracts were 99.3235; 272.8723; 1.6799; dan 24.4653 µg/mL, respectively. Acetone and methanol extracts of kesambi leaf give the best results in antidiabetic activity.
Molecular Docking and Molecular Dynamics Study of Phlorotannin-Derived Metabolites from Brown Macroalgae (Sargassum sp.) as Potential α-Amylase Inhibitors Asnawi, Aiyi; Silviana, Lilis; Andriansyah, Ivan; Kurnia, Dewi; Febrina, Ellin; Dinata, Deden Indra
Jurnal Kimia Riset Vol. 10 No. 2 (2025): December
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkimris.v10i2.75900

Abstract

Type 2 diabetes mellitus (T2DM) is a widespread global health issue, characterized by insulin resistance and impaired a-amylase activity—an enzyme essential for carbohydrate metabolism. Phenolic compounds derived from brown macroalgae have been identified as potential a-amylase inhibitors and are promising candidates for the development of novel antidiabetic agents. This study aimed to explore the molecular interactions between phlorotannin-derived metabolites from Sargassum sp. and the α-amylase enzyme (PDB ID: 1B2Y) through in silico approaches, including molecular docking and molecular dynamics simulations. Molecular docking was performed using AutoDock 4.2, followed by molecular dynamics (MD) simulations using GROMACS to assess the stability of the ligand–enzyme complexes. The results revealed that dieckol (S06) and 6,6′-bieckol (S07) showed the strongest binding affinity with a docking score of -9.57 and -8.95 kcal/mol, respectively and the most favorable binding free energy (ΔTOTAL -56.87 kcal/mol), suggesting its strong potential for stable interaction with the enzyme. These results highlight the potential of dieckol and 6,6′-bieckol as effective α-amylase inhibitors.
Co-Authors A., Hamdayani L. Agita, Widhiya Aligita, Widhya Andriansyah, Ivan Arfan Arfan Bintang, Muhamad Ilham Deden Indra Dinata, Deden Indra Dewi Kurnia Ellin Febrina Emma Emawati, Emma Farizan Nur Fazrina Funay, Riska Indradewa, Rhian Kasmawati, Henny La Ode Aman Malina, Rachma Muttaqin, Fauzan Zein Muttaqin, Fauzan Zein Nursamsiar Nursamsiar Pasongli, Kristina RAHMAT MULIADI, RAHMAT Rayani, Nur Rismawanti, Rusi Ruslin, Ruslin Sami, Fitriyanti J. Silviana, Lilis Syamsu Nur, Syamsu Trinovitasari, Nita Yuliantini, Anne Ziska, Rahma