Tadayon Maryam, Garkani-Nejad Zahra
a Faculty of Science, Chemistry Department, Shahid Bahonar University of Kerman , Kerman , Iran.
J Recept Signal Transduct Res. 2019 Apr;39(2):167-174. doi: 10.1080/10799893.2019.1641821. Epub 2019 Jul 29.
2,4-Disubstituted pyridopyrimidine derivatives were studied against ABCG2 enzyme. The modeling of pyridopyrimidine derivatives were done using two methods of multiple linear regression and support vector regression and four molecular descriptors of BIC4, log , VRA2, and binding energy were selected for modeling. The statistical results were satisfactory. The interactions of ABCG2 enzyme with pyridopyrimidine derivatives were investigated using molecular docking method. Based on the results, increasing of binding energy and hydrophobicity of the compounds increase their inhibitory activity. Protein stability in complex with pharmaceutical derivatives was discussed using molecular dynamics simulation method.
对2,4 - 二取代吡啶并嘧啶衍生物进行了抗ABCG2酶的研究。使用多元线性回归和支持向量回归两种方法对吡啶并嘧啶衍生物进行建模，并选择了BIC4、log 、VRA2和结合能这四个分子描述符进行建模。统计结果令人满意。使用分子对接方法研究了ABCG2酶与吡啶并嘧啶衍生物的相互作用。根据结果，化合物结合能和疏水性的增加会提高其抑制活性。使用分子动力学模拟方法讨论了与药物衍生物形成复合物时蛋白质的稳定性。
