2020
DOI: 10.12982/cmujns.2021.010
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QSAR-Based Design of The More Potent Betulinic Acid Derivatives as HIV Maturation Inhibitor

Abstract: In this study, we make QSAR models from 29 of BA derivatives’ HIV maturation inhibition activities against their 3D descriptors. The best model involve 5 descriptors as follows: 1/log EC50 = -462.275 + (69.213 × TDB6u) + (723.745 × TDB6e) + (-0.576 × FPSA-3) + (0.849 × RDF140u) + (0.302 × RDF80e) r2 training = 0.7918; Q2 test = 0.9644; r2test = 0.9798; and r2m-test = 0.9445 TDB6u and TDB6e are the 3d topological distance-based autocorrelation-lag 6 /unweighted and weighted by Sanderson electronegati-vities,… Show more

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