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Potensi Terbentuk Interaksi molekuler pada Fitokimia alami sebagai inhibitor Sap 2 dari Candida albicans: Pendekatan In silico Gusnia Meilin Gholam; I Made Artika
Jurnal Farmasi Udayana Vol. 11, No. 2, Tahun 2022
Publisher : Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24843/JFU.2022.v11.i02.p04

Abstract

Candida albicans (C. albicans) is a fungus that can live in the digestive tract, mouth, and vagina. C. albicans is the main cause of vulvovaginal candidiasis (VVC), with a percentage of about 80-90%. In addition, C. albicans also causes systemic candidiasis, one of the most common bloodstream infections in hospitalized patients worldwide and is associated with a 40-70% mortality rate. This study aimed to investigate natural phytochemicals potential in inhibiting Sap 2 C. albicans, thereby reducing its virulence factor. The methods used in this study were Sap 2 protein receptor preparation, test ligand preparation, validation and molecular docking of Sap 2, data analysis and visualization, and ADMET prediction using pkCSM. The results of this study are that Silibinin has the closest bond energy to the crystallographic ligands of 8.658 kcal/mol and Apigenin (7.608 kcal/mol), Catechin (7.469 kcal/mol), Resveratrol (6.329 kcal/mol), Gallic acid (5.245 kcal/mol) respectively. Receptors-ligands complex form van der Waals interaction and hydrogen bonds, including hydrogen bond distances. Each test ligand was predicted to bind with the catalytic residues and the S2 S3 and S4 substrate binding pockets from Sap 2. This study concludes that there are molecular interactions of the phytochemicals to inhibit Sap 2.
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