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. 2020 Oct 16;27(12):3481–3488. doi: 10.1016/j.sjbs.2020.09.061

Table 2.

. Computational study by energy scores (kcal/mol) derived from the MOE for synthesized compound 12 a.

PDB: 4uro
mol E.dGE E_conf E_place E.Int. Eele rmsd_
12 a −5.645 183.702 −84.595 −10.953 −18.486 3.006



PDB:1gmy
mol E.dGE E_conf E_place E.Int. Eele rmsd_
12a −6.657 210.339 −82.132 −10.086 −21.099 1.889
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