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. Author manuscript; available in PMC: 2021 Jan 1.
Published in final edited form as: Bioorg Chem. 2019 Dec 20;95:103523. doi: 10.1016/j.bioorg.2019.103523

Table 5.

Relative docking energy scores (kcal/mol) of 3rd-generation taxoids in the proximal and distal sites, in comparison to that of 1a (kcal/mol).

graphic file with name nihms-1548550-t0014.jpg
Entry X ΔE proximal site ΔE distal site
1a H 0 0
1a-02 Me −0.17 −0.38
1a-03 MeO −0.01 −0.34
1a-05 OCF3 −0.54 −0.47
1a-06 OCF2H −0.39 −0.40