Theoretical Bio-Estimation of 1,2,3-triazolo[4,5-d]pyrimidine Hybrids using DFT, Multiple Linear Regression (MLR) and Docking Approaches
作者: Oyebamiji AKSemire B
刊名: DER PHARMA CHEMICA, 2019, Vol.11 (5)
来源数据库: Scholars Research Library
关键词: 123-triazolo[45-d]pyrimidine hybridsDFTQSARMolecular docking
原始语种摘要: 26 sets of molecular compounds were studied for anti-esophageal cancer activity. B3LYP/6-31+G* basis set was used for Quantum chemical calculation and the obtained molecular descriptors were used for QSAR studies via Gretl software. Thus, the developed model predicted efficiently and it was used to predict the cytotoxicity of the proposed compounds. Furthermore, molecular docking study was carried out on esophageal cancer cell line (2leo) and it was observed that A13 inhibited more than all the studied compounds. Also, all the studied compounds were more effective than the standard (5-FU).
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  • studied 学习
  • pyrimidine 嘧啶
  • MLR Memory Lockout Register
  • compounds 化合物
  • chemical 化学的
  • effective 有效的
  • docking 靠泊
  • standard 标准
  • esophageal 食管的
  • QSAR 排队顺序访问复位