Application of the molecular topology to the prediction of anti-HIV-1 activity by acyclovir and ganciclovir analogs

作者：Garcia Domenech Ramon^*; Montealegre Mayra C; Nagham Edwige G; Sandoval Nancy; Santana Manuel; Galvez Jorge

来源：Anales de la Real Academia Nacional de Farmacia, 2010, 76(1): 45-57.

• Molecular topology
• Multilinear regression analysis
• Quantitative structure-activity relationships
• anti-HIV-1 activity
• acyclovir and ganciclovir analogs

By using multilinear regression analysis, a topological-mathematical model has been built to predict the anti-HIV-1 activity for a group of acyclovir and ganciclovir analogs. The structural depiction was performed by using topological indices and one model with four variables for the prediction of EC(50) (R(2) = 0.8762 and Q(2) = 0.8216) was selected. The model was checked by cross-validation, internal validation and randomization test. The results confirm its capability to predict the property analyzed.

• 出版日期2010