Design, synthesis, docking studies and antibiotic evaluation (in vitro) of some novel (E)-4-(3-(diphenylamino)phenyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-one and their analogues

Tukur, AbdulRazaq; Habila, James Dama; Ayo, Rachael Gbekele-Oluwa; Iyun, Ogunkemi Risikat Agbeke

doi:10.1186/s42269-022-00745-9

Bulletin of the National Research Centre

Table 6 Amino acid-interaction, bond distance and type of ligand-receptor interaction

From: Design, synthesis, docking studies and antibiotic evaluation (in vitro) of some novel (E)-4-(3-(diphenylamino)phenyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-one and their analogues

Ligand/compound	Protein interaction	Bond distance (Å)	Type of bond interaction
1a	TRP202 VAL101 VAL198 VAL360 CYS429 LEU430 LEU108 LEU110	4.93594 4.97629 5.11692 5.2578 5.37315 5.13073 5.23057 5.32372	Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
1b	ARG92 ARG427 LEU430 VAL470 TRP202 TRP202 LEU108-SER109 VAL428-CYS429 LEU110 VAL360 LEU108 LEU430	2.22588 1.83408 3.21564 3.86767 3.83466 4.53881 5.28813 5.18984 5.48518 5.10827 5.29357 5.0342	Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
1c	VAL198 LEU227 CYS429 VAL360 ILE471 VAL101 ILE291 TRP202	4.6017 5.18326 4.28371 4.8503 5.47831 5.41637 5.32346 4.24247	Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
1d	LEU64 PRO93 PRO95 VAL69 LEU40 VAL212 LEU362 ILE386 PRO365 VAL384 TYR98	3.17822 3.24979 3.67448 4.27875 4.96375 5.16423 4.85287 4.62883 5.40796 5.17048 4.2068	Halogen Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
2a	ARG427 LYS121 VAL470 TRP202 VAL360 LEU364 LEU108 LEU430	2.5449 4.0569 3.73562 4.34337 5.2863 5.48907 5.44454 5.35682	Hydrogen Bond Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
2b	LEU64 ILE386 PRO95 PRO365 LEU40 ILE209	5.08451 4.65396 5.23623 4.89571 4.99849 5.41451	Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
2c	ILE291 VAL101 VAL198 VAL360 LEU108 CYS429 LEU430	3.51114 4.15088 4.80089 5.35382 5.29535 5.47704 4.95443	Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
2d	ARG234 VAL360 CYS429 LEU199 ILE471 VAL101 ILE291	2.91932 3.43541 4.3062 5.46418 5.47336 4.66462 5.09895	Hydrogen Bond-Halogen Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
Fluconazole	ASP288 VAL470 TRP202 LEU110	2.18916 2.64556 4.34172 3.88479	Hydrogen Bond Hydrogen Bond Hydrophobic Hydrophobic
Ciproflaxacin	SER469 LEU40 GLN42 LEU40 LEU41	2.57816 2.33333 2.66041 4.92581 5.17388	Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrophobic Hydrophobic

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