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ANTITUBERCULOSIS POTENTIAL OF Caesalpinia sappan BIOACTIVE COMPOUNDS USING IN SILICO APPROACH

Year: 2026

Type: article

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.

Source: AL ULUM JURNAL SAINS DAN TEKNOLOGI

DOI: 10.31602/jst.v12i1.20183

Authors: Arafah Nurfadillah, Julianti Bunga, Nur Indah Dg Toba, A Irham Asdar

Institution: Universitas Megarezky

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

OpenAlex ID: W7155013463

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