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. 2023 Jun 21;13:10066. doi: 10.1038/s41598-023-36688-y

Table 6.

Docking simulation of fabrics to PDBID:3t88 and PDBID: 2wje.

Escherichia coli (PDB:3t88) Streptococcus pneumoniae (PDB:2wje)
Energy affinity (kcal/mol) Distance(Å) Amino acids Energy affinity (kcal/mol) Distance(Å) Amino acids
MCPT with fabric
 MCPT with polyester − 12.422 1.58, 3.22 Å Asp 142, Asn 202, Val 201, Gly 199, Tyr 170 MCPT with Polyester − 11.8775 2.62 Å Arg 206, Asn 162, Arg 139, Asp 199, His 166, Met 180, Tyr 177, Ser 165
 MCPT with cotton − 13.7446 2.05 Å Asp 142, Asn 237, Leu 143, Leu 236, Tyr 170 MCPT with Cotton − 13.0344 1.47, 1.49, 2.94, 2.61 Å Tyr 177, Gly 205, Ser 165, Arg 206, Lys 171, Asp 204, Arg 176
 MCPT with CO/PET − 11.1568 1.69,1.56 Å Asn 224, Leu 236, Leu 229, Met 221, Asp 142, Leu 232, Leu 143, Leu 236 MCPT with CO/PET − 10.8244 2.69, 2.82, 2.45 Å Asp 204, Lys 171, Arg 176, Gly 206, Tyr 177, Arg 206
MCPT with1% WPUA and fabric
 MCPT with 1% WPUA and polyester − 12.632 1.87, 2.82 Å Asn 40, Thr 38, Gly 78, Glu 211, Gln 26 MCPT with 1% WPUA and polyester − 11.521 2.06 Å Gly0, Arg 35, Asp 72, Met 239
 MCPT with1% WPUA and cotton − 13.945 1.5, 2.63 Å Gln 223, Met 227, Ser 225, Pro 226, Leu 222, Asn 224, Met 221 MCPT with1% WPUA and cotton − 12.096 1.67, 3.21, 1.38, 3.07 Å Lys 23, Glu 68, Val 69, Tyr 30, Gly 33, Arg19
 MCPT with 1% WPUA and CO/PET − 14.325 2.69, 3.16, 2.9 Å Asn 149, Arg 45, Tyr 125, Gln 165 MCPT with 1% WPUA and CO/PET − 12.632 1.95 Å Asn 100, Asp 72, Val 238, Glu 64, Met239, Arg 236