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a. Compounds 34a, 34, 35a, 35b showed inhibitory activity against hG6PD and used for blind molecular docking; Codes in parenthesis as taken from the original paper. Ligand alignment performed with Schrödinger 2021–3, Maestro, using largest Bemis-Murcko scaffold for 34a & 34b and sample reference 35a for 35a, 35b & 35; b. Preferred conformation of the nitro compounds 35, 35a & 35b: overlap of the non-bonding lone pair of oxygen with the σ* orbital of sulfur.
