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. 2023 Mar 17;8(12):11433–11446. doi: 10.1021/acsomega.3c00265

Table 5. In Silico Antiglycation Activity with Binding Energy and Dissociation Constant of All Compounds 3a–o.

ligands binding energy (kcal/mol) dissociation constant (nM) active site
3a –9.54 102.28 Leu115, Pro118, Met123, Ala126, Phe134, Lys137, Tyr138, Glu141, Ile142, His146, Phe149, Leu154, Phe157, Tyr161, Leu185, Arg186, Gly189, Lys190, Ser193.
3b –8.64 465.05 Leu115, Met123, Ala126, Phe127, Asp129, Asn130, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161.
3c –9.09 216.92 Leu115, Val116, Arg117, Pro118, Met123, Phe134, Lys137, Tyr138, Glu141, Ile142, His146, Phe149, Phe157, Tyr161, Phe165, Leu182, Leu185, Arg186, Gly189, Lys190.
3d –8.53 557.19 Leu115, Met123, Ala126, Phe127, Asp129, Asn130, Glu131, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161.
3e –8.64 462.69 Leu115, Met123, Ala126, Phe127, Asp129, Asn130, Glu131, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161.
3f –9.22 173.72 Leu115, Pro118, Met123, Phe134, Lys137, Tyr138, Glu141, Ile142, His146, Tyr161, Leu182, Leu185, Arg186, Gly189, Lys190.
3g –8.7 421.72 Leu115, Pro118, Met123, Phe134, Lys137, Tyr138, Glu141, Ile142, His146, Phe149, Tyr161, Leu182, Leu185, Arg186, Gly189, Lys190.
3h –9.07 223.24 Ala191, Lys195, Leu198, Lys199, Ser202, Ala210, Phe211, Trp214, Lys436, Pro447, Cys448, Ala449, Asp451, Tyr452, Val455, Leu481.
3i –8.65 457.99 Leu115, Arg117, Met123, Ala126, Phe127, Asp129, Asn130, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161, Leu182.
3j –8.62 484.08 Leu115, Arg117, Met123, Ala126, Phe127, Asp129, Asn130, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161, Phe165, Leu182.
3k –8.53 560.99 Leu115, Arg117, Met123, Ala126, Phe127, Asp129, Asn130, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161, Phe165, Leu182.
3l –9.1 212.44 Leu115, Arg117, Met123, Lys137, Tyr138, Glu141, Ile142, His146, Phe149, Leu154, Phe157, Tyr161, Phe165, Leu182, Leu185, Arg186, Gly189, Lys190, Ser193.
3m –8.33 786.45 Leu115, Met123, Ala126, Phe127, Asp129, Asn130, Glu131, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161.
3n –8.19 1000.00 Leu115, Met123, Ala126, Phe127, Asp129, Asn130, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161.
3o –8.51 578.33 Leu115, Arg117, Met123, Ala126, Phe127, Asp129, Asn130, Thr133, Phe134, Lys137, Tyr138, Glu141, Ile142, Tyr161, Phe165, Leu182.