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Ade Arsianti
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arsi_ade2002@yahoo.com
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ijmcb@ui.ac.id
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Jl. Salemba Raya No.4, Kenari, Senen, Jakarta Pusat, DKI Jakarta, 10430
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INDONESIA
Indonesian Journal of Medical Chemistry and Bioinformatics
Published by Universitas Indonesia
ISSN : -     EISSN : 29633818     DOI : https://doi.org/10.7454/ijmcb
Core Subject : Science,
Chemistry Computer Science & IT
The Indonesian Journal of Medical Chemistry and Bioinformatics (IJMCB) provides a forum for disseminating information on both the theory and the application of in silico, in vitro, and in vivo methods in the analysis and design of molecules, phytochemistry, medicinal chemistry and bioinformatics. Indonesian Journal of Medical Chemistry and Bioinformatics was published by Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia. This peer-reviewed academic open access journal has its first publish in in August 2022 and formerly publish every March and August. The scope of the journal encompasses papers which report new and original research and applications in the following areas: 1. Phytochemical and Medicinal chemistry (identification of targets, design, synthesis and evaluation of biological target) 2. Bioinformatics (genomic profiling, mutation analysis) 3. Molecular modeling (pharmacophore, molecular docking, molecular dynamic simulation) 4. Protein Modeling 5. Network Pharmacology and protein-protein interaction 6. Genomic 7. Metagenomics
Arjuna Subject : Kedokteran - Kedokteran (Lain-Lain)
Articles 43 Documents
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In Silico Molecular Docking Study Of Antidiabetic Bioactive Compounds From Brotowali (Tinospora cordifolia) Targeting GLUT4 In Type II Diabetes Mellitus Tarigan, Gita Euaggelion; Dwira, Surya
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 4, No. 2
Publisher : UI Scholars Hub

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Abstract

Type 2 diabetes mellitus (T2DM) is a global metabolic disorder characterized by insulin resistance and impaired glucose uptake. Despite the availability of pharmacological therapies, limitations such as adverse effects and high costs highlight the need for alternative therapeutic candidates. Tinospora cordifolia has been widely reported to contain bioactive compounds with antidiabetic potential; however, comparative evaluation of their interaction with glucose transporter type 4 (GLUT4) remains limited. This study aimed to identify the most promising bioactive compounds from Tinospora cordifolia targeting GLUT4 using an in silico molecular docking approach, followed by pharmacokinetic and toxicity (ADMET) prediction. Molecular docking was performed using Molegro Virtual Docker with GLUT4 (PDB ID: 7WSM), and six ligands retrieved from the PubChem database. Model validation was conducted using redocking with RMSD < 2 Å. The results demonstrated that hesperetin 7-rhamnoglucoside, verbascoside, and cyanidin 3-O-sambubiosyl 5-O-glucoside exhibited stronger binding affinities than the native ligand, with rerank scores of −137.228, −132.756, and −131.726 kJ/mol, respectively. These compounds formed stable hydrogen bonds with key residues, including Asn176, Gln298/Gln299, and Trp404/Trp428. ADMET analysis indicated that hesperetin 7-rhamnoglucoside and verbascoside possessed more favorable pharmacokinetic profiles with relatively low toxicity risks. In conclusion, hesperetin 7-rhamnoglucoside and verbascoside are identified as the most promising candidates for GLUT4-targeted antidiabetic therapy. These findings provide a computational basis for further experimental validation in the development of novel antidiabetic agents.
Solvent-Dependent Cytotoxicity of Peperomia pellucida Leaf Extracts Against MCF-7 Breast Cancer Cells Arsianti, Ade; Pratama, Rafael Erlangga Bagas; Gill, Steven; Kristanty, Diyah
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Background: Breast cancer remains a major global health burden. Particularly in Indonesia, limitations of conventional chemotherapy, such as severe side effect, toxicity, and high cost, indicating the necessitate the development of alternative therapeutic agents. Peperomia pellucida, a medicinal plant rich in bioactive phytochemicals, has shown promising anticancer potential; however, its cytotoxic activity against MCF-7 breast cancer cells and the influence of solvent polarity remains underexplored. This study aimed to evaluate the cytotoxic effects of P. pellucida leaf extracts which are prepared using different polarity of solvents (ethanol, ethyl acetate, and n-hexane). Method: Dried leaf powder of P. pellucida was extracted via maceration, and the resulting extracts were tested against MCF-7 cells using the MTT assay. Cells were exposed to concentrations ranging from 3.125 µg/mL to 400 µg/mL, and cytotoxicity was expressed as IC₅₀ values derived from linear regression analysis. Results: The ethanol extract exhibited the the strongest cytotoxic activity (IC₅₀ = 10.68 µg/mL), followed by the ethyl acetate extract (IC50=17.81µg/mL), while the n-hexane extract showed weak activity (IC50 = 62.73 µg/mL). The superior activity of the ethanol extract is attributed to its broader phytochemical profile, including flavonoids, alkaloids, tannins, and triterpenoids, which may act synergistically to induce apoptosis and inhibit proliferation. Conclusion: P. pellucida demonstrates solvent-dependent cytotoxic activity, with ethanol extract showing the highest potential as a candidate for breast cancer therapy. Further studies are required to elucidate its molecular mechanisms.
In Silico Analysis of Vaginal Microbiota in Female Reproductive Health Using NCBI Database and BLAST Bustami, Arleni; Kiranasari, Ariyani; Merizka, Engla
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Background: The vaginal microbiota plays a critical role in maintaining female reproductive health. Beneficial bacteria, particularly Lactobacillus species, contribute to vaginal homeostasis, whereas dysbiosis-associated bacteria such as Gardnerella vaginalis and Prevotella bivia have been linked to bacterial vaginosis and reproductive tract disorders. Publicly available nucleotide databases and bioinformatic tools provide accessible resources for studying microbial species associated with vaginal health. Objective: This study aimed to perform a simple in silico analysis of representative vaginal microbiota using publicly available 16S rRNA gene sequences retrieved from the NCBI database and analyzed using BLAST and phylogenetic approaches. Methods: Representative 16S rRNA gene sequences of Lactobacillus crispatus (NR_041857.1), Gardnerella vaginalis (NR_026079.1), and Prevotella bivia(NR_113598.1) were retrieved from the NCBI Nucleotide Database. Sequence identification was performed using NCBI BLASTn against the Nucleotide Collection (nr/nt) database. Phylogenetic analysis was conducted using MUSCLE sequence alignment and the Neighbor-Joining method implemented in MEGA11 with 1,000 bootstrap replicates. Biological interpretation was supported by a literature review of the selected bacterial species. Results: BLAST analysis demonstrated high sequence similarity (>98%), high query coverage, and E-values approaching zero for all retrieved sequences, confirming accurate species identification. Comparative analysis indicated that Lactobacillus crispatus is associated with maintenance of vaginal homeostasis through lactic acid production and protection against pathogen colonization. In contrast, Gardnerella vaginalis and Prevotella bivia are commonly associated with vaginal dysbiosis, bacterial vaginosis, and inflammatory reproductive conditions. Phylogenetic analysis revealed a clear separation between L. crispatus and the dysbiosis-associated bacterial species, reflecting their distinct taxonomic relationships. Conclusion:This study demonstrates the usefulness of publicly available sequence databases and basic bioinformatic tools for the identification and characterization of representative vaginal microbiota associated with female reproductive health. The findings highlight the contrasting biological roles of beneficial and dysbiosis-associated bacteria and provide a simple framework for introductory studies in reproductive microbiology and bioinformatics.

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