A NEW ORGANIC COMPOUND WITH MEDICINAL AND COMPUTATIONAL APPROACHES: 2-(((2-BROMOPHENYL)IMINO)METHYL)-4-NITROPHENOL
Songül Şahin, Necmi Dege
Страницы: 54-63
Получено: 5 Jul 2024
Опубликовано: 17 Dec 2024
DOI: 10.62991/MMT1996578782
Просмотры: 1,737
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Аннотация: In this study, a Schiff base compound named 2-(((2 bromophenyl)imino)methyl)-4-nitrophenol was synthesized and characterized by X-ray diffraction spectroscopy. The synthesized compound was studied to reveal its molecular structure and interactions, electronic properties, physicochemical, pharmacokinetic and medicinal properties. Potential biological targets for bimolecular activity were also determined, and docking studies were performed on the identified targets. The title compound showed high binding efficacy to tankyrase-2, a transferase enzyme. The calculated docking score of the complex with the title compound was found to be -9.158 kcal.mol-1 . In addition, the title compound was found to be a potent ligand for several targets, including secretase, hydrolase, kinase, transferase, HCV, influenza, and tuberculosis.
Ключевые слова: brominated schiff base, dft, docking, adme, fmos
Цитировать эту статью: Songül Şahin, Necmi Dege. A NEW ORGANIC COMPOUND WITH MEDICINAL AND COMPUTATIONAL APPROACHES: 2-(((2-BROMOPHENYL)IMINO)METHYL)-4-NITROPHENOL. Journal of International Scientific Publications: Materials, Methods & Technologies 18, 54-63 (2024). https://doi.org/10.62991/MMT1996578782
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