3.4 Molecular property analysis
After analyzing the binding energies and ligand-receptor binding pose
depictions, it was requisite to evaluate the drug likeliness of the
ligands. Analysis of molecular descriptors is necessary in elucidating
the pharmacokinetic parameters of the drugs such as absorption,
distribution, metabolism, and excretion. Molinspiration software was
used to analyze the Lipinski Rule of Five, including the Log P value
(partition coefficient), molecular weight, polar surface area, number of
hydrogen bond donor and number of hydrogen bond acceptor. According to
the Lipinski’s rule, a drug like moiety should have a low molecular
weight (≤ 500 D), log P value ≤ 5, number of hydrogen bond acceptors
≤10, and number of hydrogen bond donors ≤5. A bioactive druggable
molecule should ensue to at least 4 of the 5 Lipinski rules (Zhang &
Wilkinson, 2007). In the present study, it was found that
2-deoxy-D-glucose and 1, 3, 4, 6-Tetra-O-acetyl-2-deoxy-D-glucopyranose
befalls within the said permissible limits of Lipinski rules and hence,
both these drugs can be said to possess satisfactory oral
bioavailability (Table 3 ).