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. 2024 Jun 4;19(6):e0304490. doi: 10.1371/journal.pone.0304490

Table 6. Docking site analysis for selected chemicals.

Sl no Ligand name Complex Pubchem CID Pyrx Docking Autodock docking Interacting Residues
1 [3-(1-methylpiperidin-2-yl)phenyl] N,N-diethylcarbamate Complex_1 10989924 -7.6±0.0 -7.53±0.6 Tyr123, Tyr336, Tyr340, Phe337, Trp285
2 2-naphthalen-2-ylquinolin-4-amine Complex_2 18403988 10.23±0.05 -10.1±0.65 Tyr123, Tyr285, Tyr340, His286, Asp73
3 4-Amino-2-styrylquinoline Complex_3 69799851 -9.5±0.0 8.33±1.3 Tyr123, Phe337, Tyr336, Trp285, Trp85, Gly119, Gly120
4 9-methoxy-4-prop-2-enyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17] heptadeca-6(17),7,9,15-tetraene Complex_4 91042094 -8.56±0.48 -7.7±1.25 Leu288, Leu75, Phe337, Phe296, Tyr340, Trp285
5 Huperzine B Complex_5 6916252 -8.13±0.33 -7.56±1.21 Trp285, Tyr123, Tyr71, Leu71
6 Bisdemethoxycurcumin Complex_6 5315472 -8.86±1.1 -8.83±0.65 Trp285, Tyr340, Trp85, Tyr71, His446
7 Berberine Complex_7 2353 8.63±0.78 -9.2±0.4 Tyr123, Tyr336, Tyr340, Phe337, Trp285, Ser292, His286
8 Ar-Turmerone Complex_8 160512 -7.63±0.14 -6.83±0.48 Tyr123, Tyr336, Tyr340, Phe337, Trp285, Phe296, Leu288