CoMFA and CoMSIA Study of CD4-mimetic Small Molecules as HIV-1 Entry Antiviral Inhibitors

Studies conducted on the chain include nitrobenzoxadiazole (NBD) against HIV-1HXB2, based on comparative CoMFA and CoMSIA interpretations that consider quantitative structure-activity relationship analyses. The CoMFA type sees that the electrostatic and steric fields for the confirmed value of the learning set Q2 are equal to 0.625 with an estimate of R2 that equals 0.996 and SEE=0.043. Also, for the CoMSIA type, the value found for Q2 is 0.631, and a practically unvalidated evaluation value of R2 is 0.738, and SEE=0.298. This means that of all the inhibitors examined, the only one that shows high antiviral resistance against HIV-1HXB2 is NBD-14246 (S) and a high selection factor compared to various compounds.