مشخصات پژوهش

عنوان	Study on the interaction of anti‐inflammatory drugs with human serum albumin using molecular docking, quantitative structure–activity relationship, and fluorescence spectroscopy
نوع پژوهش	مقاله چاپ شده
کلیدواژه‌ها	anti‐inflammatory drugs, fluorescence quenching, human serum albumin, molecular docking, quantitative structure–activity relationship
چکیده	The interaction of 14 anti‐inflammatory drugs with human serum albumin (HSA) was investigated using fluorescence quenching, molecular docking studies, and quantitative structure–activity relationship (QSAR) methodology. Binding of anti‐inflammatory drugs to HSA plays a fundamental role in their transport, distribution, delivery, and elimination. Binding constants of these drugs to HSA, obtained using the fluorescence quenching method, were within the range 0.01 × 104 M−1 (acetaminophen) to 1881.05 × 104 M−1 (meloxicam). Binding sites and binding constants of these antiinflammatory drugs were estimated using molecular docking. Inspection of the obtained values for docking score, logKb and Kb, showed that the drugs in this data set have a relatively strong binding constant for HSA. QSAR modelling was applied for binding constants obtained from fluorescence quenching and theoretical molecular descriptors. This modelling led to a linear two‐parameter model with a correlation coefficient of 0.95 and adequate robustness. The descriptor results showed the importance of a bonding network and electronegativity as the discriminative structural factors in binding affinity for the HSA molecule.
پژوهشگران	سید محمد تقی زاده (نفر سوم)، محمد حسین فاطمی (نفر دوم)، فاطمه محمد نیا (نفر اول)