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. 2024 Feb 7;9(7):7850–7868. doi: 10.1021/acsomega.3c07555

Table 7. Binding Energy and Interaction of Proteins with Positive Controls, MDC, and ADC.

protein ligand binding energy (kcal/mol) binding interaction
α-GD acarbose –4.61 ASP:69, TYR:72, HIS:112, TYR:158, ASP:215, VAL:216, LEU:219, ARG:315, ARG:446
MDC –3.83 TYR:158, ASP:215, ASP:216, GLN:279, HIS:280, SER:311, PRO:312, PHE:314, ARG:315, ASP:352
ADC –2.67 LYS:156, TYR:158, LEU:313, ARG:315, GLU:411, ASN:415
DPP-4 sitagliptin –5.66 GLU:205, GLU:206, PHE:357, TYR:547, TRP:629, SER:630, HIS:740
MDC –5.30 ARG:125, HIS:126, GLU:206, SER:209, SER:630, TYR:631, VAL:656, TRP:659, TYR:666
ADC –4.20 TYR:553, GLN:553, LYS:554, TRP:629
MPO salicylhydroxamic acid –7.88 GLY:90, TYR:296, MET:87, PHE:332
MDC –7.79 GLU:242, ARG:333, LEU:406, LEU:417, LEU:420, ARG:424
ADC –7.74 GLU:102, ARG:333, LEU:217, LEU:420, ARG:424