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. 2020 Oct 16;45(1):130. doi: 10.1007/s12038-020-00102-w

Table 2.

Top seven compounds from the docking studies of the PubChem Database

PubChem CID Compound Name Structure Function Binding Free Energy (kcal/mol) Ligand Efficiency References
135565082 Talazoparib graphic file with name 12038_2020_102_Strh_HTML.gif Antineoplastic −8.9 −0.218 Hoy (2018)
9869053 CX-659S graphic file with name 12038_2020_102_Stri_HTML.gif Anti-oxidative and Anti-inflammatory −8.7 −0.256 Goto et al. (2002)
9890128 Naphthalenenitrile 9ac (L−708,780) graphic file with name 12038_2020_102_Strj_HTML.gif Lipoxygenase (LOX) Inhibitor −8.4 −0.247 Delorme et al. (1996)
9954003 Lensiprazine graphic file with name 12038_2020_102_Strk_HTML.gif Antipsychotic −7.8 −0.252 Smid et al. (2005)
2403 Bisindolylmaleimide VIII graphic file with name 12038_2020_102_Strl_HTML.gif Protein kinase inhibitor, Anti-inflammatory and Anti-asthmatic −7.8 −0.260 Muid et al. (1991)
2404 Bisindolylmaleimide X graphic file with name 12038_2020_102_Strm_HTML.gif Protein kinase inhibitor, Anti-inflammatory, and Anti-asthmatic −7.7 −0.241 Muid et al. (1991)
7073228 Silymarin graphic file with name 12038_2020_102_Strn_HTML.gif Hepatoprotective agent −7.6 −0.217 Xie et al. (2019) and Soleimani et al. (2019)