Theoretical Study on Anti-mutant HIV-1 Virus ...

Molecular mechanics and ab initio (HF 6-311G*) methods were used to optimize the molecular geometry of 27 diaryltriazine analogs (DATAs), and electronic and geometrical parameters were sifted from the stable conformers, then QSAR multiple linear regression models for against mutant-type HIV-1 reverse transcriptase(RT) were established. The results show that, increasing the molecular ovality O and decreasing the electrostatic charge at position C8 can enhance the inhibition activity of DATAs for mutant-type HIV-1 RT. Reducing the mulliken charge of center atom at position X which connects the triazine ring with B ring can augment the inhibition activity of DATAs for mutant-type L100I, K103N HIV-1 RT. Decreasing the mulliken charge at position C9 can increase the inhibition activity of DATAs for mutant-type Y181C HIV-1 RT.