In Silico Study, Synthesis and Biological Activity of Chalcone Derivatives as Antibacterial Candidates

Abstract

Introduction: The growing resistance of many bacteria to current antibiotics underscores the need for new antibacterial agents. 2-Methoxychalcone and its derivatives have been acknowledged for their potential in combating cancer, exhibiting antioxidant properties, as well as antibacterial.

Objectives: This study aims to forecast the antibacterial efficacy of two compounds, namely 2,2',4-Trimethoxychalcone (TMC 1) and 2,4,4'-Trimethoxychalcone (TMC 2). through in silico prediction.

Methods: It was carried through in silico prediction utilizing the Mollegro Virtual Docker method. Additionally, in vitro assays were conducted to assess their antibacterial activity against both Gram-positive Bacillus subtilis and Gram-negative Escherichia coli bacteria. Synthesis of chalcone derivatives using the Claisen-Schmidt method.

Results: Egestas Molecular docking analyses revealed a superior binding affinity of TMC 2 towards the Enoyl ACP reductase inhibitor (PDB.1C14) (docking score: -13.3859 kcal/mol) compared to TMC 1 (docking score: -10.6517 kcal/mol). The positive control utilized was amoxicillin.

Conclusions: Prediction outcomes indicate the potential antibacterial activity of TMC 2 is greater than TMC 1 compounds. Furthermore, in vitro testing demonstrated the antibacterial effectiveness of TMC 2 against both Bacillus subtilis (Gram-positive) and Escherichia coli (Gram-negative) bacteria is better than TMC 1.