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All Journal Indonesian Journal of Pharmaceutical Science and Technology Jurnal Kimia Riset JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Kartika Kimia JURNAL FARMASI GALENIKA Indonesia Natural Research Pharmaceutical Journal (INRPJ) Science Midwifery Jurnal Abdimas Kartika Wijayakusuma Sciences of Pharmacy Borneo Journal of Pharmacy
Aiyi Asnawi
School of Pharmacy, ITB Bandung Jl. Ganesha No. 10 Bandung, Jawa Barat-Indonesia
Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Dentistry Education Health Professions Immunology & microbiology Medicine & Pharmacology Nursing 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.
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.
Development and Evaluation of Microcapsules Containing Combined Extracts of Bay, Cherry, and Green Betel Leaves as Natural Antioxidants Pratama, Reza; Budiana, Wempi; Zaelani, Diki; Asnawi, Aiyi
Sciences of Pharmacy Volume 4 Issue 4
Publisher : ETFLIN Publishing House

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58920/sciphar0404493

Abstract

Bay leaf (Syzygium polyanthum), cherry leaf (Muntingia calabura), and green betel leaf (Piper betle) contain phenolic and flavonoid compounds with antioxidant potential, but their utilization is limited by physicochemical instability. This study aimed to develop microcapsules containing a combined extract of these three leaves and to evaluate their physicochemical properties and in vitro antioxidant activity as an initial formulation feasibility study. Each extract was prepared by maceration using 96% ethanol, yielding 11.42–15.86%, and combined in a 1:1:1 (w/w/w) ratio prior to microencapsulation. Microcapsules were produced using a fluidized bed dryer with lactose as the core material and polyvinyl alcohol (PVA) as the coating polymer. Physicochemical characterization included moisture content, flow rate, angle of repose, compressibility index, dissolution time, particle size, and surface morphology. Antioxidant activity was assessed using DPPH and CUPRAC assays, with IC₅₀ values calculated from triplicate measurements. The coating process increased mean particle size from 636.2 µm to 728.0 µm and prolonged dissolution time from 2.14 to 3.55 minutes, indicating coating layer formation. Among the individual extracts, cherry leaf extract showed the strongest antioxidant activity. The microcapsules exhibited antioxidant activity within the same order of magnitude as the combined extract under initial, non-stressed testing conditions. These results demonstrate the feasibility of formulating combined plant extracts into microcapsules with acceptable physical properties, while further stability and comparative studies are required to support antioxidant preservation and potential applications.
Geographical Characterization of West Java Clove by FTIR and Chemometrics PCA Analysis Rachmawati, Winasih; Khoirunnisa, Intan; Asnawi, Aiyi
Indonesian Journal of Pharmaceutical Science and Technology Vol 13, No 1 (2026)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v13i1.61029

Abstract

Clove is a plant native to West Java, Indonesia, and its composition has been scientifically proven to have antioxidant, antibacterial, antinociceptive, and cytotoxic effects. The quality of a plant is influenced by its growth location, harvest time, and genetic attributes. This study was designed to determine the characteristics of the cloves from West Java. This study aimed to develop a clove fingerprint profile using Fourier transform infrared (FTIR) spectroscopy and principal component analysis (PCA) chemometrics across five regions of West Java. Clove flowers were collected from Bandung, Bogor, Purwakarta, Cianjur, and Tasikmalaya, Indonesia. The cloves were then extracted by maceration with 96% ethanol for three 24-hour periods. The extract was analyzed by FTIR over 4000-650 cm-1 and then subjected to preprocessing steps, including smoothing, differentiation, and Standard Normal Variate. A cumulative PC value of 91% formed three clusters with similar qualities in the score plot: Group 1 (Purwakarta), Group 2 (Bandung, Cianjur, and Tasikmalaya), and Group 3 (Bogor). Chemometric analysis can be used to authenticate and classify cloves based on geographical distribution.
Co-Authors A., Hamdayani L. Agita, Widhiya Aligita, Widhya Andriansyah, Ivan Arfan Arfan Bintang, Muhamad Ilham Budiana, Wempi Deden Indra Dinata, Deden Indra Dewi Kurnia Ellin Febrina Emma Emawati, Emma Farizan Nur Fazrina Funay, Riska Kasmawati, Henny Khoirunnisa, Intan La Ode Aman Malina, Rachma Muttaqin, Fauzan Zein Muttaqin, Fauzan Zein Nursamsiar Nursamsiar Pasongli, Kristina Pratama, Reza Rachmawati, Winasih RAHMAT MULIADI, RAHMAT Rayani, Nur Rismawanti, Rusi Ruslin, Ruslin Silviana, Lilis Trinovitasari, Nita Yuliantini, Anne Zaelani, Diki Ziska, Rahma