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Table 5 The molecular interactions of 6 and standard quercetin

From: Synthesis, DFT and molecular docking of novel (Z)-4-bromo-N-(4-butyl-3 (quinolin-3-yl)thiazol-2(3H)-ylidene)benzamide as elastase inhibitor

Compound

Docking Score (kcal/mol)

Hydrogen bonding residues

Bond length of hydrogen bonding (Angstroms)

Hydrophobic residues

Crystal (6)

− 7.4

Gln34

3.1

Asn76, Glu80, Thr75, Asn74, Ser37, Tyr38, Leu73, His40

Quercetin

− 7.2

Asn188, Asn132, Ser162, Trp159

3.14, 2.71, 2.84, 3.22

Gly187, Gly184, Pro161, Trp171, Val163, Asn133

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BMC Chemistry

ISSN: 2661-801X

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