Akademik Veri Yönetim Sistemi
9. Ulusal Anorganik Kimya Kongresi, Ankara, Türkiye, 16 - 19 Mayıs 2024, ss.1
Ligands containing sulfonil and tetrazole groups play a crucial role in various fields such as drug discovery, biochemistry, and bioinorganicchemistry [1]. Tetrazoles are applied in the structural framework of pesticides, herbicides, fungicides, and plant growth regulators inagriculture [2]. However, their most prominent application is in pharmaceutical chemistry [3]. Due to their flexible nature, tetrazoles canreadily adapt to different binding sites of targets. Incorporating tetrazole into a drug molecule enhances metabolic stability, therebyincreasing the drug's efficacy and half-life. The addition of these groups with a sulfone moiety further enhances activities such as herbicidal,antifungal effects, and enzyme inhibitions [4]. Acetolactate synthase (ALS) enzyme inhibitors are a widely used class of herbicides, and oneof the significant challenges encountered in agriculture is herbicide resistance. ALS enzyme plays a crucial role in the biosynthesis processof amino acids, particularly in the synthesis of valine, leucine, and isoleucine amino acids [5]. In this study, a new hybrid compound,4cStetmsh (1-(4-(2-((H-tetrazol-5-yl)thio)butoxy)-2-hydroxy-3-propylphenyl)ethanone-methanesulfonylhydrazone), tetrazole group containinga sulfur; i.e., thiotetrazole, commonly found in agricultural chemicals, was synthesized by adding a sulfone group. The sulfonil hydrazonecompound with a thiotetrazole group was obtained by the one-pot method [6]. The structure of the compound was characterized usingspectroscopic methods such as FT-IR, 1H-NMR, and 13C-NMR. Additionally, molecular docking calculations were performed for enzymeinhibition studies. Glide and Induced Fit Docking (IFD) using with XP OPLS2005 force field were used to analyze non-covalent interactionsbetween the synthesized compound and the target enzyme. The 2D interactions of the 4cStetmsh compound with ALS enzyme calculatedby the Glide module are shown in Figure 1. ADME (absorption, distribution, metabolism, and excretion) calculations were performed toevaluate the pharmacokinetic properties of the compound. In situ experiments were conducted for the synthesized ligand, and the resultswere compared with the docking results. Research in this field makes a significant contribution to understanding ligand behaviors and thedevelopment of potential new ALS enzyme inhibitors.