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All Journal Biology, Medicine, & Natural Product Chemistry
Nawan nawan
Palangka Raya University
Biochemistry, Genetics & Molecular Biology Medicine & Pharmacology Public Health

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In Silico Exploration of Bioactive Compounds from Dracaena cochinchinensis as Potential Inhibitors of Streptococcus pyogenes Inosine-5'-Monophosphate Dehydrogenase (IMPDH) Septi Handayani; Nawan Nawan; Agnes Toemon
Biology, Medicine, & Natural Product Chemistry Vol 14, No 2 (2025)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2025.142.1265-1271

Abstract

The emergence of multidrug-resistant Streptococcus pyogenes presents a significant global health threat, demanding the urgent discovery of novel antibacterial agents. This study utilized a comprehensive in silico framework to investigate 17 compounds from the traditional medicinal plant Dracaena cochinchinensis as potential inhibitors of Inosine-5'-monophosphate dehydrogenase (IMPDH), a validated antimicrobial drug target. The workflow included predictive modeling of physicochemical properties, pharmacokinetics (ADME), toxicity profiles, and molecular docking simulations to elucidate binding affinities and interaction patterns within the enzyme's active site. Physicochemical analysis revealed that 11 of the 17 compounds exhibited drug-like properties. Molecular docking identified several ligands with high binding affinities, notably Isopimaric acid (-8.2 kcal/mol) and Cochinchinenene D (-8.1 kcal/mol), whose stability was mediated by interactions with key catalytic residues. ADMET predictions indicated that most compounds possess favorable pharmacokinetic profiles. Crucially, Isopimaric acid demonstrated a superior safety profile, with a high LD50 (5000 mg/kg), no predicted mutagenicity, and no risk of drug-induced liver injury (DILI). This computational investigation successfully identified Isopimaric acid as a standout candidate, and its combination of strong target affinity and a favorable ADMET profile positions it as a promising scaffold for the development of novel antibacterial agents against S. pyogenes. These findings provide a strong impetus for experimental validation.
Exploring the Virulence Factors of Campylobacter jejuni Targeted by Quercetin: A Bioinformatics Approach Sintice Dhea Valerie; Nawan Nawan; Ysrafil Ysrafil
Biology, Medicine, & Natural Product Chemistry Vol 15, No 1 (2026)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2026.151.457-464

Abstract

Campylobacter jejuni is a major cause of bacterial gastroenteritis and continues to develop resistance to commonly used antibiotics, especially fluoroquinolones, creating a need for alternative therapeutic approaches. Quercetin, a natural flavonoid, exhibits antibacterial activity by disrupting membrane stability, inhibiting nucleic acid synthesis, and reducing virulence factor expression. This study aimed to predict the interaction between quercetin and essential proteins of Campylobacter jejuni and to identify virulence-associated proteins with immunogenic potential using a bioinformatics approach. The protein–compound interaction analysis was performed using STITCH, while virulence functions were predicted using VirulentPred and VICMPred. B cell and T cell epitope predictions were conducted using the IEDB Analysis Resources, and antigenicity was evaluated using VaxiJen. The results showed that quercetin interacts with key proteins such as ATP synthase, DnaK, catalase, and oxidoreductase, which contribute to bacterial survival through energy metabolism and oxidative stress regulation. Five virulence-associated proteins were identified with strong antigenicity and immunogenic potential, with most predicted to be located on the cytoplasmic membrane. These findings suggest that quercetin may function as a multi-target antimicrobial agent that interferes with essential cellular processes while promoting immune recognition, supporting its potential as a candidate for future therapeutic development against antibiotic-resistant Campylobacter jejuni infections.
Co-Authors Agnes Toemon Septi Handayani Sintice Dhea Valerie Ysrafil Ysrafil