Chemical and molecular details of the selected lignin model compounds to be used for molecular docking, and MDS analysis. Two chlorinated lignin model compounds, eight standard monomeric lignin model compounds, and the remaining two multimeric lignin model compounds are listed consisting of structural and chemical attributes.

S. no.	Ligand	Molecular structure	IUPAC name	Molecular formula	Molecular weight (g mol−1)
1	2-Chlorosyringaldehyde		2-Chloro-4-hydroxy-3,5-dimethoxybenzaldehyde	C9H9ClO4	216.62
2	5-Chlorovanillin		3-Chloro-4-hydroxy-5-methoxybenzaldehyde	C8H7ClO3	186.59
3	Veratryl alcohol		3,4-Dimethoxybenzyl alcohol	C9H12O3	168.19
4	Syringyl alcohol		4-Hydroxy-3,5-dimethoxybenzyl alcohol	C9H12O4	184.19
5	Sinapyl alcohol		4-[(E)-3-Hydroxyprop-1-enyl]-2,6-dimethoxyphenol	C11H14O4	210.23
6	Methyl hydroquinone		2-Methylbenzene-1,4-diol	C7H8O2	124.14
7	Guaiacol		2-Methoxyphenol	C7H8O2	124.14
8	Coniferyl alcohol		4-[(E)-3-Hydroxyprop-1-enyl]-2-methoxyphenol	C10H12O3	180.2
9	Catechol		1,2-Dihydroxybenzene	C6H6O2	110.11
10	Mequinol		4-Methoxyphenol	C7H8O2	124.14
11	Dimer (guaiacyl 4-O-5 guaiacyl)		2-Methoxy-6-(2-methoxy-4-methylphenoxy)-4-methylphenol	C16H18O4	274.31
12	Trimer (syringyl β-O-4 syringyl β-O-4 sinapyl alcohol)		2-{4-[(1E)-But-1-en-1-yl]-2,6-dimethoxyphenoxy}-1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3,5 dimethoxyphenyl)propan-2-yl]oxy}-3,5 dimethoxycyclohexyl)propane-1,3-diol	C34H50O13	666.761
*	Control (azure-b)		3-Dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium; chloride	C15H16ClN3S	305.8