TITLE:
Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors
AUTHORS:
Ahmad Nazib Alias, Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Zaidatul Salwa Mahmud, Rosliza Ali
KEYWORDS:
3D-QSAR, Quantum Molecular Descriptor, Biological Activity, Toxicology
JOURNAL NAME:
Open Journal of Applied Sciences,
Vol.11 No.8,
August
31,
2021
ABSTRACT: A 3-Dimension-Quantitative Structure-Activity
Relationship (3D-QSAR1) approach is applied for the prediction of accurate
chemical products made from biological activity and
toxicity. Quantum chemical technique allows the construction of the molecular
descriptors. The molecular quantum descriptors are classified into five
principal component factors. Various linear regression
equations are obtained using the statistical technique. In this study,
the researchers propose the three best regression equations based on quantum
molecular descriptors discussed earlier in this study. The observed EC50 vs
calculated EC50 is plotted using the best fitting with the quantum descriptors.