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Öğe Boronic modified quercetin molecules: Synthesis and biological investigations with molecular docking verification(Elsevier B.V., 2023) Temel, Hamdi; Paşa, Salih; Atlan, Metin; Türkmenoğlu, Burçin; Ertaş, AbdulselamQuercetin is an essential compound belonging to the flavanol group, which is a derivative of bioflavonoids found in fruits and vegetables. Quercetin has various pharmacological properties such as anticancer, antioxidant, anti-inflammatory, antiviral, antihistamine, and antitumor. Based on these important properties, the quercetin compound was modified with various boronic acids and new types of quercetin-based boronic (QB) compounds were synthesized. In the current study, we have synthesized quercetin-based boronic compounds to obtain more effective molecules by doping the biological activity properties of quercetin naturally in its structure. In this purpose, 6‑methoxy naphthalene boronic acid, 1,4-phenyl diboronic acid, 4‑methoxy phenylboronic acid, 6‑methoxy-3-pyridinylboronic acid, 3-formyl-4-methoxyphenyl boronic acid compounds were used. The synthesized compounds were structurally enlightened by mass, 13C NMR, 1H NMR, and FTIR spectroscopy. Then, the antioxidant, anticholinesterase, antiurease, antityrosinase and toxic-cytotoxic effects of these molecules were tested. QB compounds synthesized and examined in vitro in the study were also analyzed by molecular docking. Molecular docking, one of the structure-based drug design methods, has been applied to support experimental data. It was determined that QB compounds showed more significant efficacy than the reference substance employed in antioxidant and enzyme activity studies. As a result of molecular docking analysis, the binding energy parameter values and active binding site amino acid residues of the compounds were determined. Obtained novel boronic compounds might be associated as drug candidate due to consistent results both in experimental and molecular docking results.Öğe Histopathological, antioxidant, and enzyme activity of boronic incorporated catechin compound: Screening of bioactivity with molecular docking studies(Pleiades Publishing, 2024) Paşa, Salih; Atlan, Metin; Temel, Hamdi; Türkmenoğlu, Burçin; Ertaş, Abdulselam; Okan, Aslı; Yılmaz, Seher; Ateş, ŞükrüAbstract: Objective: Boron structures play a crucial role in biological treatments due to their unique chemical properties. They are used in pharmaceuticals for their potential as enzyme inhibitors and as anti-inflammatory agents. Boron-containing compounds are also explored in drug delivery systems, leveraging their ability to cross cell membranes effectively. Additionally, boron-based materials are studied for their applications in biomaterials, such as wound healing and tissue engineering, highlighting their diverse applications in biological treatments. Methods: The study aims to elucidate the biological properties of catechin, a natural phenolic compound, by modifying it with phenylboronic acid. The Catechin-based boronic compound (CBC) was synthesized. The antioxidant and enzyme activity were studied. Histopathological experiments to vital organs and molecular docking studies were also conducted. Results and Discussion: The (CBC) showed meaningful antioxidant and enzyme activity when compared to standards. The effect of the (CBC) on tissues was demonstrated by in vivo experiments. Histopathological evaluation of vital organs in male Sprague Dawley rats was demonstrated by Hematoxylin–Eosin staining. The study has supported the antioxidant property of (CBC), also has a natural origin based on its structure. Besides, the antiurease and antityrosinase activities of catechin were tested for the first time. Furthermore, in silico approaches also supported the acceptable biological activity results that were experimentally examined. The interactions of AChE, BChE, urease, and tyrosinase enzymes with the (CBC) were investigated theoretically via molecular docking, and the binding parameter values were also shared. The (CBC) demonstrated radical scavenging activity. The in vivo experiments on rats were carried out and the (CBC) showed no negative effects on the vital organs. It was seen that the experimental results were in good agreement with the theoretical calculations. Conclusions: The analysis of the crystal structures of AChE, BChE, urease, and tyrosinase enzymes in relation to the compound (CBC) yielded striking results, highlighting the compound’s promising potential as a therapeutic agent.Öğe In silico and biological activity evaluation of quercetin-boron hybrid compounds, anti-quorum sensing effect as alternative potential against microbial resistance(Elsevier GmbH, 2023) Temel, Hamdi; Atlan, Metin; Türkmenoğlu, Burçin; Ertaş, Abdulselam; Erdönmez, Demet; Çalışkan, Ufuk KocaBoronic acid compounds and the natural flavonoid compound quercetin were handled to synthesize two novel ligands encoded as B1(2,2′ -(1,4-phenylenebis (benzo [1,3,2] dioxaborole-2,5-diyl)) bis (3,5,7-trihydroxy-4Hchromen-4-one) and B2(3.3.6. 3,5,7-trihydroxy-2-(2-(6-methoxypyridin-3-yl)benzo[d][1,3,2]dioxaborol-5-yl)− 4 H-chromene-4). Antioxidant activities of ligands were investigated by DPPH, ABTS and CUPRAC methods. Cholinesterase inhibition effects of ligands were determined by acetylcholinesterase and butyrylcholinesterase enzyme inhibition methods, cytotoxic effects of ligands were applied to healthy breast and colon cancer cell lines by MTT method, and urease and tyrosinase enzyme activities were determined. Antimicrobial properties of the compounds were analyzed by detecting their anti-QS potentials on Chromobacterium violaceum biosensor strain. Both compounds were found to have significant antioxidant effects compared to controls. It was determined that the compound B1 at 1–10 µg/mL was more active than the reference compounds (α-TOC and BHT). Moreover, the enzyme activity studies on ligands demonstrated that acetylchoinesterase and butyrylcholinesterase enzyme inhibitions were higher than the reference compounds. As expected, boron derivatives exhibited respectable activity against the biofilms of Escherichia coli (E. coli) and P. aeruginosa (P. aeruginosa). These results demonstrate the potential applicability of boron derivatives in the treatment of biofilm-associated infections and provide a practical strategy for the design of new boron-based antimicrobial materials. In silico molecular docking studies were performed on ligands to identify newly synthesized compounds. The binding parameter values and binding sites of the compounds were also determined. In conclusion, our studies showed that newly synthesized hybrid compounds could be solutions for antimicrobial resistance and enzyme-related disorders.
