丝状肌动蛋白-A与硫代偶氮化合物的分子对接分析
Molecular docking analysis of protein filamin-A with thioazo compounds.
作者信息
Satish Sudarshan, Rengasamy Gayathri, Sekaran Surya, Sankaran Kavitha, Veeraraghavan Vishnu Priya, Eswaramoorthy Rajalakshmanan
机构信息
Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai-600077.
Department of Biomaterials (Green lab), Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Science (SIMATS), Saveetha University, Chennai-600077.
出版信息
Bioinformation. 2023 Jan 1;19(1):99-104. doi: 10.6026/97320630019099. eCollection 2023.
It is of interest to document the molecular docking analysis of protein Filamin-A with thioazo compounds. The compounds 1, 3, 5, and 6 showed best molecular docking interaction as compared to the drug doxorubicin. Among the selected ligands (1-6), compound 3 shows better interaction score than doxorubicin and follows Lipinski's rule of five. Hence, it could be considered as a potential lead molecule for inhibiting protein filamin A in the treatment of oral cancer.
记录丝状肌动蛋白A与硫代偶氮化合物的分子对接分析很有意义。与药物阿霉素相比，化合物1、3、5和6表现出最佳的分子对接相互作用。在所选配体（1 - 6）中，化合物3的相互作用得分优于阿霉素，且符合Lipinski的五规则。因此，它可被视为治疗口腔癌中抑制丝状肌动蛋白A的潜在先导分子。
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