COMFA ANALYSIS OF THE INTERACTIONS OF ANTIPICORNAVIRUS COMPOUNDS IN THE BINDING POCKET OF HUMAN RHINOVIRUS-14

A CoMFA analysis of eight compounds related to disoxaril whose X-ray s tructures bound to HRV-14 had been determined resulted in a strong pos itive correlation of activity with steric effects of the compounds, pa rticularly toward the pore end of the compound binding site, and no co rrelation with electrostatic effects. These results confirm what had b een previously found, that the activity of these compounds was highly dependent upon their hydrophobic nature as expressed by log p. The CoM FA study also confirmed the results from the comparison of a series of active and inactive compounds using volume maps which showed that bul k at the pore end of the molecule was conductive to high levels of ant iviral activity while excessive bulk around the ring led to poor activ ity.