The calculations of quantum mechanical descriptors of 79 heterogeneous phenol compounds were presented at the HF/6-31G＊ and B3LYP/6-31G＊ levels of theory.Quantitative structure-activity relationship（QSAR） models o...The calculations of quantum mechanical descriptors of 79 heterogeneous phenol compounds were presented at the HF/6-31G＊ and B3LYP/6-31G＊ levels of theory.Quantitative structure-activity relationship（QSAR） models of the growth inhibition activity（pIGC50） of 79 heterogeneous phenols were established using some of the following calculated quantum mechanical descriptors：the zero point energy（ZPE）,the front-line orbital energy（EHOMO,ELUMO）,the differences between HOMO and LUMO energies（ΔE）,and the molecular dipole moment（μ）.The QSAR models obtained by employing multiple linear regression techniques are aimed at correlating the structures to their experimental pIGC50.The most significant is a one-parameter linear equation with the correlation coefficient R2 values to be 0.855（HF） and 0.844（B3LYP）.The results display that the zero point energy as a special quantum-chemical descriptor in the QSAR equations indicates the existence of Casimir force in the interaction between the molecules of compounds and biological receptor（cells）.The physical mechanism of structure-activity of the molecules at a deeper level would have a new understanding.展开更多
文摘The calculations of quantum mechanical descriptors of 79 heterogeneous phenol compounds were presented at the HF/6-31G＊ and B3LYP/6-31G＊ levels of theory.Quantitative structure-activity relationship（QSAR） models of the growth inhibition activity（pIGC50） of 79 heterogeneous phenols were established using some of the following calculated quantum mechanical descriptors：the zero point energy（ZPE）,the front-line orbital energy（EHOMO,ELUMO）,the differences between HOMO and LUMO energies（ΔE）,and the molecular dipole moment（μ）.The QSAR models obtained by employing multiple linear regression techniques are aimed at correlating the structures to their experimental pIGC50.The most significant is a one-parameter linear equation with the correlation coefficient R2 values to be 0.855（HF） and 0.844（B3LYP）.The results display that the zero point energy as a special quantum-chemical descriptor in the QSAR equations indicates the existence of Casimir force in the interaction between the molecules of compounds and biological receptor（cells）.The physical mechanism of structure-activity of the molecules at a deeper level would have a new understanding.
