In silico study combining QSAR, docking and molecular dynamics simulation on 2,4-disubstituted pyridopyrimidine derivatives

Abstract

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 p, 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.

Keywords:

• ABCG2
• molecular docking
• molecular dynamics simulation
• pyridopyrimidine
• quantitative structure activity relationship

Acknowledgements

Shahid Bahonar University of Kerman is acknowledged by the authors.

Disclosure statement

No potential conflict of interest was reported by the authors.