In vitro Biological Estimation of [1,2,3]triazolo[4,5-d]pyrimidine Derivatives as Anti-breast Cancer Agent: DFT, QSAR and Docking Studies.

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ID: 50530
2019
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Abstract
20 sets of synthesized molecular compounds were considered as anti-breast cancer agent. The molecular descriptors which describe the microbial activities of the studied compounds were calculated using B3LYP/6-31+G* and obtained. The parameters obtained were EHOMO (eV), ELUMO (eV), dipole moment (Debye), log P, molecular weight (amu), HBA, HBD, Vol and Ovality were screened. The obtained calculated descriptors were used to develop QSAR model for prediction of experimental inhibition concentration (IC50) using SPSS and Gretl software packages for multiple linear regression (MLR) and MATLAB for artificial neural network (ANN). From this statistical analysis, MLR and ANN were observed to be predictive, however, ANN-QSAR model predicted more efficiently than MLR. Furthermore, molecular docking study was executed with breast cancer cell line (PDB ID: 1hi7); it was observed that BS20 with binding energy of -7.0 kcal/mol bounded more efficiently than other compounds also, it inhibited more than the standard used (5-FU).
Reference Key
kolawole2019incurrent Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Kolawole, Oyebamiji Abel;Banjo, Semire;
Journal current pharmaceutical biotechnology
Year 2019
DOI
10.2174/1389201020666190904163003
URL
Keywords
2 1 Docking Triazole DFT qsar 3]triazolo[4 5-d]pyrimidine analogues pyrimidine

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