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Table 3 Free energy of binding and dissociation constants of the selected inhibitors with SpPMO

From: In silico structural, phylogenetic and drug target analysis of putrescine monooxygenase from Shewanella putrefaciens-95

Ligands Estimated free energy of binding (kcal/ mol) Est. inhibition constant Amino acids involved in interaction with the ligand
Curcumin −7.83 1.83 μM Thr63, Pro64, Ser67, Met72, Ala73, Pro250, Gly400, Met401, Tyr404, Ser407, His420, Ile421, Glu422.
Vanilin −4.40 591.20 μM Met72, Ala73, Gly400, Tyr404, Ser407, His420, Ile421, Glu422
Caffeine −5.31 128.73 μM Gly21, Pro22, Phe23, Asn24, Gly162, Gly164, Thr165, Gln385, Asn386
Theobromine −5.52 90.13 μM Met72, Ala73, Pro250, Tyr404, Ser407, His420, Ile421, Glu422.
Theophylline −5.31 127.43μM Met72, Pro250, Met401, Cys403, Tyr404, Glu422, Ile425.
Allicin −4.64 394.32 μM Met72, Ala73, Pro250, Tyr404, Ser407, Tyr419, His420, Ile421, Glu422
Niazirin −7.57 2.81 μM Leu61, Gln62, Thr63, Leu238, Leu245, Tyr275, Pro397, Asp398, Leu399
Niazirinin −6.08 34.77μM Thr63, Met72, Gly400, Met401, Tyr404, Glu422
Capsaicin −6.32 23.29 μM Met72, Ala73, Asp74, Pro75, Thr76, Pro250, Tyr404, His420, Ile421, Glu422
Piperine −7.75 2.07 μM Pro64, Met72, Leu245, Thr248, Asp398, Gly400, Met401, Tyr404, Ile421, Glu422
Betaine −3.78 1.69 mM Pro22, Phe23, Gly26, Leu69, Leu399. Gly402, Cys403, Asn406
Dopamine −4.58 442.35μM Met72, Ala73, Gly400, Met401, Cys403, Tyr404, Ser407, Ile42, Glu422
Piperidine −4.38 612.92 μM Pro22, Phe23, Asp68, Leu69, Leu399, Gly402, Cys403, Asn406
4-Hydroxyisoleucine −4.44 552.20 μM Met72, Pro250, Tyr404, His420, Ile421, Glu422.
(10)-Gingerol −5.75 61.34 μM Met66, Met72, Ala73, Pro250, Gly400, Met401, Cys403, Tyr404, Ser407, Tyr419, His420, Glu422.
Tropine −5.85 51.74 μM Pro22, Phe23, Gly26, Asp68, Leu69, Tyr107, Leu399, Gly402, Cys403, Asn406
S-Allyl-L-Cysteine −3.96 1.26 mM Met72, Ala73, Cys403, Ser407, His420, Ile421, Glu422
Carnosine −5.37 115.50 μM Met72, Ala73, Cys403, Ser407, His420, Ile421, Glu422
Leonurine −5.43 105.22μM Met66, Met72, Ala73, Leu245, Thr248, Pro250, Asp398, Gly400, Met401, Tyr404, His420, Glu422.
Cytisine −6.35 22.08 μM Met72, Ala73, Pro250, Tyr404, Ser407, His420, Ile421, Glu422
Gramine −5.85 54.74 μM Met72, Ala73, Pro75, Tyr404, Ser407, His420, Ile421, Glu422
Tryptamine −6.15 30.94 μM Met72, Ala73, Tyr404, Ser407, His420, Ile421, Glu422
Beta-Pinene −5.63 75.06 μM Met72, Ala73, Tyr404, His420, Ile421, Glu422
Beta-Alanine −3.36 3.46 mM Met72, Ala73, Tyr404, Ser407, His420, Ile421, Glu422
L-Abrine −6.48 17.76 μM Met72, Ala73, Tyr404, Ser407, His420, Ile421, Glu422
Undecanoic acid −4.52 483.91μM Met72, Ala73, Pro250, Gly400, Met401, Tyr404, His420, Ile421, Glu422
Ethyl caffeate −5.05 200.16μM Met72, Ala73, Pro250, Gly400, Met401, Tyr404, Ser407, Tyr419, His420, Ile421, Glu422
Alliin −4.81 296.22μM Met72, Ala73, Gly400, Tyr404, Ser407, His420, Ille421, Glu422