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All Journal HAYATI Journal of Biosciences JURNAL KIMIA SAINS DAN APLIKASI Current Biochemistry Indonesian Journal of Pharmaceutical Science and Technology Indonesian Journal of Chemistry QARDHUL HASAN: MEDIA PENGABDIAN KEPADA MASYARAKAT Jurnal Farmamedika (Pharmamedica Journal) Indonesian Journal of Applied Research (IJAR)
Rini Kurniasih, Rini
Department Of Biochemistry, Faculty Of Mathematics And Natural Sciences, IPB University, Bogor, 16680|IPB University|Indonesia
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Minyak atsiri Kapulaga (Elettaria cardamomum) sebagai inhibitor Sap 5 Candida albicans penyebab kandidiasis vulvovaginalis (KVV) secara in silico Gusnia Meilin Gholam; Kurniasih, Rini; I Made Artika
Current Biochemistry Vol. 11 No. 1 (2024)
Publisher : IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/cb.11.1.5

Abstract

ABSTRACT Vulvovaginal candidiasis (VVC) is a disease caused by the inflammatory process of the vulva and vaginal mucosa caused by Candida sp., mainly Candida albicans. This study aimed to analyze the molecular interaction between the volatile oil in cardamom and Sap 5 as an inhibitor of Candida albicans causing VVC through In silico molecular interaction analysis. The methods used are analysis of homology, structural quality, and essential areas, receptor and ligand preparation, gridbox validation, virtual screening, Lipinski prediction and toxicity, and ligand-receptor interaction visualization analysis. The results showed that essential oils have the potential to inhibit Sap 5 through molecular bonding and produce interactions in the form of hydrogen bonds, electrostatic bonds, and hydrophobic interactions. The best test ligands were Geranyl acetate (-6.78 kcal/mol), Alpha-terpinyl acetate (-6.07 kcal/mol), 1,8-Sineol (-5.47 kcal/mol), and Linalool (-5.06 kcal/mol). The test ligands have contact with catalytic residues on Asp32/Asp218. In addition, the properties of these ligands also meet the Lipinski and Toxicity rules, so they can be predicted to be safe. Keywords: Candida albicans, Cardamom, Essential oil, In silico, Sap 5 ABSTRAK Kandidiasis vulvovaginalis (KVV) merupakan penyakit akibat dari proses inflamasi vulva dan mukosa vagina yang disebabkan oleh Candida sp. utamanya Candida albicans. Penelitian ini bertujuan untuk menganalisis interaksi molekuler antara minyak atsiri yang terkandung pada kapulaga dengan Sap 5 sebagai inhibitor Candida albicans penyebab KVV melalui analisis interaksi molekuler secara In silico. Metode yang digunakan yaitu analisis homologi, kualitas struktur, dan daerah penting, preparasi reseptor dan ligan, validasi gridbox, penapisan virtual, prediksi Lipinski dan toksisitas, dan analisis visualisasi interaksi ligan-reseptor. Hasil penelitian menunjukkan bahwa minyak atsiri mempunyai potensi menghambat Sap 5 melalui penambatan molekuler dan menghasilkan interaksi berupa ikatan hidrogen, ikatan elektrostatik, dan interaksi hidrofobik. Golongan ligan uji yang terbaik yaitu Geranil asetat (-6.78 kkal/mol), Alfa-terpinil asetat (-6.07 kkal/mol), 1,8-Sineol (-5.47 kkal/mol), dan Linalool (-5.06 kkal/mol). Ligan uji tersebut mempunyai kontak residu katalitik pada Asp32/Asp218. Selain itu, sifat ligan tersebut juga memenuhi aturan Lipinski dan Toksisitas, sehingga dapat diprediksi aman. Kata kunci: Candida albicans, Kapulaga, Minyak atsiri, In silico, Sap 5
Bioactive Compounds, Antioxidant Capacity and HMG-CoA Reductase Inhibitory Potential of Red Fruit Oil (Pandanus conoideus Lam.): An In Silico and In Vitro Study Tande, Ribka; Rimbawan, Rimbawan; Palupi, Eny; Kurniasih, Rini; Haerati, Nur
Indonesian Journal of Chemistry Vol 26, No 2 (2026)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.111565

Abstract

Cardiovascular disease, the leading cause of death worldwide, can result from dyslipidemia's ability to promote atherosclerosis. Therefore, it is important to address this issue by utilizing local food sources, such as red fruit oil, an endemic fruit from Papua, Indonesia. Red fruit oil contains some bioactive compounds, making it a promising candidate for use in functional foods. This study aimed to assess the bioactive components of red fruit oil, its antioxidant capacity, and its inhibitory potential against 3-hydroxy-3-methylglutaryl-CoA (HMG-CoA) reductase enzyme, both in silico and in vitro. The results showed that red fruit oil contained total phenolics of 627.42 ± 61.78 mg GAE/g, flavonoids of 128.06 ± 8.94 mg QE/g, and an antioxidant capacity of 2316.15 ± 135.63 μmol TE/g. Based on the outcomes of in silico investigations, the suspected compounds capable of inhibiting HMG-CoA reductase were isochamaejasm, 6-acetylpicropolin, (−)-pinellic acid, and 2-monolinolein, with binding energies of −8.3620, −7.9660, −7.6980, and −7.6970 kcal/mol, respectively. The in vitro results showed that the inhibitory activity of red fruit oil was 48.36 ± 2.46, which was not significantly different from that of lovastatin 50.82 ± 2.46 (p = 0.288). The findings of this study suggest that red fruit oil may be able to manage dyslipidemia by inhibiting HMG-CoA reductase.
Co-Authors Achyar, Catellia Auliany Akhiruddin Maddu Akhmad Endang Zainal Hasan Aziz Syamsul Huda Destiandani, Khansa DIMAS ANDRIANTO Dimas Andrianto Djarot Sasongko Hami Seno Dwicesaria, Maheswari Alfira Eny Palupi Febrina, Adella Fernanda Chairunisa Fitrilia, Tiana Gholam, Gusnia Meilin Gusnia Meilin Gholam Haerati, Nur Heri Saptadi Ismanto Hudayanti, Martini I MADE ARTIKA Inda Setyawati, Inda LAKSMI AMBARSARI M.A. Primaningrum Dian, M.A. Primaningrum MARIA BINTANG Maria Bintang Mega Safithri Nur Azizah Nusyarah, Ayu Tri Purwanto, Ukhradiya Magharaniq Safira Raisyadikara, Fadila Rimbawan , Riyan Alifbi Putera Irsal Riyan Alifbi Putera Irsal Rosyidah, Rara Annisaur Sanro Tachibana Setyanto Tri Wahyudi Syamsul Falah Tande, Ribka Zatta Yumni Ihdhar Syarafina