In the CoMFA model, a large blue contour near the region of R2 indicates that the positive charged groups in this position are favorable to the activity.
In the electrostatic fields of 2YFJ, 1WQL, and KOA, electronegative groups near the 5-position were favorable for enhancing the binding free energies and the KOA simultaneously.
Electronegative groups near the 3-, 5-, 6-, and 6′-positions were favorable for simultaneously enhancing the t1/2 values and the binding free energies between PCBs and 2YFJ.
In the electrostatic fields of 2YFJ and 2GBX, electronegative groups near the 2-, 3′-,3′-, 4-, 6-, and 6′-positions were favorable for enhancing the binding free energies, as shown by the higher binding free energy for PCB-109 than for PCB-55 or PCB-59.
This position is particularly favorable to adaptive evolution and to coordinated regulation [ 26, 87].
Figure 7 shows an example where dechlorination of 2,3,5,6-tetrachlorophenol 2,3,5,6-tetrachlorophenolmore fatorable then dechlorthotion at the meta position at pH 5 but not at pH 7. The data presented here islustrate that halogenated aromorecs are excellent electron acceptors: the carbon-halogen bond represents a considerable source ofavorable
It was observed that hydroxyl and chlorine moiety at meta or para position of phenyl ring is favorable for dual topoisomerase inhibitory activity and cytotoxicity.
The introducing of acyl at 5-position of raltegravir derivatives is favorable for antiviral activity.
SAR investigation revealed that introducing of hydrophobic tert-butylamine or dodecylamine moiety at the 3-position of quinoxaline core is favorable for achieving a better anti-proliferative potency, while peptidomimetic derivatives only yielded moderate cytotoxicity.
Preliminary structure-activity relationships (SARs) analysis revealed that the introduction of electron-withdrawing group at the 2-position or 4-position of the aromatic ring is favorable for antiviral activity.
