Dwi Krihariyani and Eddy Bagus Wasito and Isnaeni and Siswandono Siswodihardjo and Wiwik Misaco Yuniarti and Entuy Kurniawan (2020) In Silico Study on Antibacterial Activity and Brazilein ADME of Sappan Wood (Caesalpinia Sappan L.) Against Escherichia coli (Strain K12). Systematic Reviews in Pharmacy, 11 (10). pp. 290-296. ISSN 0975-8453

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Abstract

This study aims to perform in silico analysis for revealing the antibacterial activity of brazilein compounds contained in sappan wood against the ESBL enzyme derived from Escherichia coli multiresistant isolates of UTI patients together with the antibacterial activity of meropenem as the comparative compound. The in silico test was conducted to predict antibacterial activity by docking using the Molegro Virtual Docker computer program. The receptor used was beta-lactamase AmpC, PDB code: 1LL5, together with an imipenem ligand (IM2-370). In addition to predicting the antibacterial activity, this study also aims to predict physicochemical and pharmacokinetic properties (ADME) as well as toxicity of brazilein and meropenem with the pkCSM online tool program. Next, the data obtained were analyzed by comparing the docking bond energy between brazilein, imipenem ligand, and meropenem with the target receptor. The lower the ligand bond energy than the target receptor is, the more stable the bond is formed. Hence, this can be used to predict the biological activity of compounds. In silico test results showed that the bond energy of brazilein was -77.4202 kcal/mol, -98.2425 kcal/mol for meropenem, and -85.8187 kcal/mol for imipenem. Brazilein has potential as an antimicrobial even though it is lower than meropenem and imipenem. Based on the results of in silico test using the pkCSM online tool program, the brazilein compound also has good pharmacokinetic properties causing relatively low toxicity.

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