Molecular Diversity
(1.5 mmol) was added after stirring for 20 min. The mixture
was reacted at 35 °C until complete, filtered, washed with iso-
propanol and then finally dried to give the target compound.
The experimental process is monitored by TLC.
Acknowledgements This work was supported by The Basic Science
Research Fund Program of ICBR (1632017005), Natural Science Foun-
dation of Education Committee of Anhui Province (KJ2018A0162) and
National Key R&D Program of China (Project No. 2017YFD0600805).
We are grateful to Prof. Hai-Liang Zhu (State Key Laboratory of
Pharmaceutical Biotechnology, Nanjing University, Nanjing) for com-
putational molecular docking assistance.
Biological assay
Minimum inhibitory concentration (MIC) [21]
References
The in vitro antibacterial activity for all synthesized com-
pounds was evaluated using the agar dilution method [22,
23]. Twofold serial dilutions of the compounds and refer-
ence drug (ciprofloxacin) were prepared in LB broth–agar
medium. Compounds (10.0 mg) were dissolved in DMSO
(1 mL), and the solution was diluted with water (9 mL). Fur-
ther progressive double dilution with melted LB broth–agar
medium was performed to obtain the required concentrations
of 128, 64, 32, 16, 8, 4, 2, 1, 0.5, 0.25, 0.125 and 0.05 mg/L,
and the MIC values were calculated separately.
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The in vitro enzymatic inhibition assay of the target com-
pounds was performed based upon methods described by
Sato et al. [24] and Peng and Marians [25]. First, the E.
coli suspension is extracted to obtain a crude enzyme solu-
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3D-QSAR analysis
The three-dimensional (3D) quantitative structure–activity
relationship was performed with Discovery Studio3.5, using
genetic function algorithm (GFA) [26]. In this study, 19 com-
pounds with definite pMIC values were selected as the model
dataset. Then, Discovery Studio3.5 was used to optimize the
energy of the initial conformation of all compounds. Finally,
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model.
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Molecular docking
The crystal structure of bacterial DNA Topo II (PDB
code:2XCS) was downloaded from the RCSB Protein Data
Bank. In the “Tool Explore,” we run the “Clean Protein” pro-
tocol to get protein that can be used for docking. Then, we
define the active site of the receptor protein. Finally, we draw
all the compounds in “Chemdraw” software and import them
into Discovery Studio for ligand preparation. The molecular
docking procedures were performed by using CDOCKER
protocol for receptor–ligand interactions section of Discov-
ture–activity relationships of novel benzylamine-type antifungals
123