Theoretical Studies of Molecular Structure, Drug Likeness and QSAR Modeling of some Carbocyclic Nucleosides against HIV-1

Abstract

This paper provides the molecular structure, electronic structure, and QSAR character of 18 carbanucleoside. These antivirals are useful in treating HIV-1 infection. It was determined by molecular mechanics, PM3, QSAR, and ab initio/HF 6-311G(d,p) and DFT/B3LYP 6-311G (d,p) basis sets. These methods were used to determine the structure, electronic properties and energy of studied molecules. The electronic parameters and the biological activity of this antiviral by studying the effect of substitutions of the basic nucleus (9h-purine), which have an effect on the electronic and structural properties of carbanucleoside. The values calculated are HOMO and LUMO, the heat of formation, dipole moments, and Mulliken charges. QSAR properties and Lipinski parameters have been reported and discussed in terms of reporting and analyzing carbanucleoside biological activity. Which indicates that the developed QSAR models are valid and of high quality (R2 = 0.85).