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All Journal AL-ULUM: JURNAL SAINS DAN TEKNOLOGI Journal of Health Sciences and Medical Development
Arafah Nurfadillah
Megarezky University
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Computer Science & IT Decision Sciences, Operations Research & Management Energy Health Professions Immunology & microbiology Neuroscience Veterinary

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ANTITUBERCULOSIS POTENTIAL OF Caesalpinia sappan BIOACTIVE COMPOUNDS USING IN SILICO APPROACH Arafah Nurfadillah; Julianti Bunga; Nur Indah Dg Toba; A Irham Asdar
AL ULUM: JURNAL SAINS DAN TEKNOLOGI Vol 12, No 1 (2026)
Publisher : UPT Publication and Journal Management, Islamic University of Kalimantan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31602/jst.v12i1.20183

Abstract

Caesalpinia sappan has been reported to possess a plethora of pharmacological effects, including immunomodulatory, antibacterial, astringent, and antitumor properties. The present study set out to ascertain the benefits of the active compounds Caesalpinia sappan in terms of their ability to inhibit the action of the Arabinosyltransferase C enzyme in M. tuberculosis. This research was conducted using an in-silico approach with the following applications: PyMOL, PyRx, AutoDock 4, Biovia Discovery Studio, and Toxtree. The results demonstrated that among the 25 test compounds, gallic acid exhibited the highest Pa value. The gallic acid compound has been found to have the lowest ∆G free bond energy (-7.0 kcal/mol), which is lower than the native ligand and has more hydrogen bonds than the ethambutol. Consequently, gallic acid compounds can impede the function of the Arabinosyl Transferase C receptor.
Identification of Active Compounds of Eucheuma spinosum as Antidiabetic and Antioxidant Candidates: Metabolomic and In Silico Approaches Arafah Nurfadillah; Ade Irma; Julianti Bunga
Journal of Health Sciences and Medical Development Vol. 4 No. 03 (2025): Journal of Health Sciences and Medical Development
Publisher : The Indonesian Institute of Science and Technology Research

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.56741/hesmed.v4i03.1516

Abstract

Diabetes mellitus (DM) is a non-communicable disease with an increasing global prevalence, and the long-term use of synthetic antidiabetic drugs is often associated with adverse side effects. Therefore, the exploration of natural antidiabetic agents with high efficacy and minimal toxicity is urgently needed. Red algae Eucheuma spinosum has been reported to contain bioactive metabolites with various pharmacological activities; however, its antidiabetic and antioxidant potential remains insufficiently explored. This study aimed to evaluate the antidiabetic and antioxidant activities of E. spinosum through integrated in vitro and in silico approaches. Metabolite profiling using LC-HRMS identified 2,373 compounds in the alga extract. Antioxidant assays revealed strong activity with an IC₅₀ value of 97.72 ppm. In vitro antidiabetic assays demonstrated inhibitory activity against α-amylase and α-glucosidase enzymes. Eighteen compounds with the highest abundance were selected for molecular docking and molecular dynamics simulations against 1B2Y, 5NN8, and 1CB4 target proteins. The results indicated that Undecyl 3,4,5-trihydroxybenzoate  and nobiletin exhibited strong binding affinity and stable interactions with all three receptors. These findings suggest that E. spinosum is a promising source of natural antidiabetic and antioxidant compounds, particularly Undecyl 3,4,5-trihydroxybenzoate  and nobiletin, which warrant further investigation.
ANTITUBERCULOSIS POTENTIAL OF Caesalpinia sappan BIOACTIVE COMPOUNDS USING IN SILICO APPROACH Arafah Nurfadillah; Julianti Bunga; Nur Indah Dg Toba; A Irham Asdar
AL-ULUM: JURNAL SAINS DAN TEKNOLOGI Vol 12 No 1 (2026)
Publisher : UPT Publication and Journal Management, Islamic University of Kalimantan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31602/jst.v12i1.20183

Abstract

Caesalpinia sappan has been reported to possess a plethora of pharmacological effects, including immunomodulatory, antibacterial, astringent, and antitumor properties. The present study set out to ascertain the benefits of the active compounds Caesalpinia sappan in terms of their ability to inhibit the action of the Arabinosyltransferase C enzyme in M. tuberculosis. This research was conducted using an in-silico approach with the following applications: PyMOL, PyRx, AutoDock 4, Biovia Discovery Studio, and Toxtree. The results demonstrated that among the 25 test compounds, gallic acid exhibited the highest Pa value. The gallic acid compound has been found to have the lowest ∆G free bond energy (-7.0 kcal/mol), which is lower than the native ligand and has more hydrogen bonds than the ethambutol. Consequently, gallic acid compounds can impede the function of the Arabinosyl Transferase C receptor.
Co-Authors A Irham Asdar Ade Irma Julianti Bunga Nur Indah Dg Toba