Anti- Acinetobacter baumannii Potential of Some Flavonoid Compounds and Oxadiazole Derivatives: In Silico & In Vitro

Abstract

Background: Acinetobacter baumanniiis an important pathogen due to its ability to cause a wide range of infections, particularly in healthcare settings, and its propensity to develop multidrug resistance, posing significant challenges for treatment and infection control measures. Flavonoid and Oxadiazoles compounds play a significant role in human health due to their biological activities. Objectives: The purpose of this study is to investigate the anti- A. baumannii effects of flavonoid compounds and oxadiazole derivatives. Methods: Structures with oxadiazole central core were re-synthesized. Agar well diffusion, minimum inhibitory concentration, and minimum bactericidal concentration methods were performed In vitro. The structure of the oxadiazole derivatives and 10 compounds of flavonoids as ligands were optimized by the mm2 method with Chem3D v20.1.1.125 software. The ligands were evaluated as an inhibitor against the active site of the OXA-23 by AutodackVina software. The output results were analyzed and evaluated by Discovery Studio v16.1.0 software. Results: The results demonstrated that derivatives B (oxadiazole with dibromophenyl) and D (oxadiazole with dimethoxyphenyl) exhibited stronger anti-A. baumannii effects compared to other compounds and the control sample. Furthermore, the In silico results revealed the inhibitory effects of derivatives D from oxadiazole and eriocitrin and narirutin from flavonoid compounds against OXA-23 by forming hydrogen bonds for inhibition. Conclusions: The dimethoxyphenyl structure with the oxadiazole core and eriocitrin and narirutin from flavonoid compounds can be used as an anti- A. baumannii agent in the development of therapeutic drugs.