This readme.txt file was generated on 2023/02/26 by James M. Wagner

Suggested Citation:
Wagner, James M; Nevins, Melanie H; Pierre, Valerie C. (2023). Supporting Data for "Two-Headed Trojan Horses: Bimetallic Pt(IV)/Ga(III) Drugs as Efficient and Safe Dual Action Broad Spectrum Antibiotics". Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/m521-c668.


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GENERAL INFORMATION
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1. Title of Dataset: Supporting Data for "Two-Headed Trojan Horses: Bimetallic Pt(IV)/Ga(III) Drugs as Efficient and Safe Dual Action Broad Spectrum Antibiotics"

2. Author Information


  Principal Investigator Contact Information
        Name: Valerie C. Pierre
           Institution: University of Minnesota - Twin Cities
           Address: 207 Pleasant St SE, Minneapolis, MN 55455
           Email: pierre@umn.edu
	   ORCID: 0000-0002-0907-8395

  Associate or Co-investigator Contact Information
        Name: James M. Wagner
           Institution: University of Minnesota - Twin Cities
           Address: 225 Pleasant St SE, Minneapolis, MN 55455
           Email: wagn0989@umn.edu
	   ORCID: 0000-0002-8146-4362

  Associate or Co-investigator Contact Information
        Name: Melanie H. Nevins
           Institution: University of Minnesota - Twin Cities
           Address: 225 Pleasant St SE, Minneapolis, MN 55455
           Email: mnevins@umn.edu
	   ORCID: 0000-0003-4517-4664


3. Date published or finalized for release: 2023

4. Date of data collection (single date, range, approximate date):
	November 2021 - December 2022

5. Geographic location of data collection (where was data collected?):
	  Human cell cytotoxicity data was collected in Beijing, China. All other data was collected at the University of Minnesota, Minneapolis MN

6. Information about funding sources that supported the collection of the data: 

7. Overview of the data (abstract): 
	This data includes all primary data gathered from various instrumentation which we reported in Wagner et al. Two-Headed Trojan Horses: Bimetallic Pt(IV)/Ga(III) Drugs as Efficient and Safe Dual Action Broad Spectrum Antibiotics. In Wagner et al. we found: A strategy to develop novel broad-spectrum antibiotics is to redirect current anticancer agents to bacteria via the use of a targeting vector that simultaneously increases the uptake of the drug by bacteria while limiting their cytotoxicity on mammalian cells. This strategy is rendered more powerful if the targeting vector also has an antimicrobial effect achieved via a different mechanism of action such as gallium. The platinum-based anticancer drug carboplatin is redirected to bacteria via conjugation of its Pt(IV) analog to deferoxamine, a siderophore. The bimetallic Ga(III)-Pt(IV) conjugates displayed substantial and broad inhibition of bacterial growth of both gram-negative and gram-positive bacteria, including resistant strains, and is more effective than either component alone. Importantly, the complexes have negligible cytotoxicity against HEK 293. Altogether, bimetallic Ga(III)/Pt(IV) conjugates are effective dual-action antibiotic with a broad-spectrum effect and the potential to combat antibiotic resistance while minimizing cytotoxicity toward mammalian cells.

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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data: Attribution 3.0 United States (https://creativecommons.org/licenses/by/3.0/us/)

2. Links to publications that cite or use the data: Forthcoming.

3. Was data derived from another source?
	No.

4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use


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DATA & FILE OVERVIEW
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General Notes:
	Four primary folders are included in this dataset, organized by experimental subheader as seen in the parent paper. These folders are labeled Growth Kinetics, Human Cell Cytotoxicity HEK293 IC50, Microscopy Cell Length, and Synthesis Characterization. Some of these folders contain subfolders with further separation of data, i.e. into specific bacterial strains or instruments used for characterization.

Growth Kinetics folder: 
Observed OD600 measurements are organized by bacterial strain, and within each document, distinct column labelings indicate compound-specific data. All measurements are saved as .excel files and can be viewed in Microscoft Excel. 

Files within folder: 
A. baumannii Kinetics Compiled.xls 
E. coli Kinetics Compiled.xls 
P. aeruginosa Kinetics Compiled.xls 
E. coli blaTEM Consolidated.xls 
S. aureus Kinetics Compiled.xls 
Readme.txt

Human Cell Cytotoxicity HEK293 IC50 folder: Cell viability measurements were recorded and saved into an .excel document provided from Pharmaron, Co. 

Files within folder: 
Cytotoxicity Assay.xls 

Microscopy Cell Length folder: Digital captures of microscopy samples were taken and saved as .jpeg images. These files can be viewed with any photo viewer.

Files within folder: 
Consolidated Filament Data.xls 
Photos folder with jpg files 
Readme.txt

Synthesis Characterization folder: NMR data was recorded on a Bruker AX400 and saved primary as .fid files, with an assortment of associated metadata. To view the NMR spectra, open the .fid file using software such as MestreNova or Bruker TopSpin. MS-ESI data was recorded on Bruker BioTOF II ESI/TOF-MS and saved as .baf files. These may be viewed with Bruker DataAnalysis software.

Files within folder: 
MS-ESI folder: 
Bis(succinato)-carboplatin-Pt(IV) folder with analysis.baf file
Bis-DFO-Pt(IV) folder with analysis.baf file
Mono-DFO-Pt(IV) folder analysis.baf file
Readme.txt

NMR folder:
Bis(succinato)-Carboplatin-Pt(IV) folder (subfolders with outputs)
Bis-DFO-Pt(IV) folder (subfolders with outputs)
Dihydroxy-Carboplatin-Pt(IV) folder (subfolders with outputs)
Mono-DFO-Pt(IV) folder (subfolders with outputs)
Readme.txt



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METHODOLOGICAL INFORMATION
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Description of methods used for collection, generation, and processing of data: 
	Additional supporting data, including detailed descriptions of synthetic methods, biological methods, and instruments used, are located with the published manuscript and as Supporting Information.

People involved with sample collection, processing, analysis and/or submission:

James M. Wagner performed all synthesis, collected NMR and MS-ESI data.
Melanie H. Nevins and James M. Wagner performed both Growth Kinetics and Microscopy studies.
Colleagues at Pharmaron Co. in Beijing were responsible for performing and collecting Human Cell Cytotoxicty data. These include:
	Mingyuan Xu, Study Director
	Xiaohui Liu, Assay Scientist
	Chengping Zhao, Quality Control
	Huizhen Zhao, Quality Control
	Mingyuan Xu, Quality Control
	Yu Wang, Final Approval

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DATA-SPECIFIC INFORMATION FOR: "Growth Kinetics" folder
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The excel files within the "Growth Kinetics" folder contain raw plate OD600 data used for the analysis of bacteria growth.

The data processing is as follows:

1. Each column contains all replicates of a given condition (i.e. Ga(III)-Bis-DFO-Pt(IV)). These were obtained from cells in separate pages of the excel file (i.e. Plate 3) and averaged together using the =AVERAGE() function.

2. A second data set was created from the one above, titled dOD600, where all points of each compound were subtracted from the value of said compound at t = 0.

3. Standard deviations were calculated using the function =STDEV.S() with reference to each replicate used in the averaging

4. Where applicable, data points were extracted at 20 minute intervals.


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DATA-SPECIFIC INFORMATION FOR: "HEK293 IC50" folder
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The cell growth data is found in the 'Raw Data' sheet. Multiple different plates were used to accomodate all samples, and these plates are labeled in the sheet. All concentration values are in micromolar. 

Growth was then expressed as % Vehicle Control of test compound, which was calculated using the following equation:
					
	% Vehicle control = [(Read Compound- Read Blank)/(Read Vehicle - Read Blank)]*100%												
where "Read Vehicle" is the DMSO column, representing controlled growth of HEK 293.


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DATA-SPECIFIC INFORMATION FOR: "Microscopy Cell Length" folder
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Cell identification and length measurement was performed in ImageJ using the plugin MicrobeJ. All included images were used in the dataset.

Images were enhanced uniformly for contrast to assist in cell identification. The transformation script is below:

run("8-bit");
run("Subtract Background...", "rolling=20 light");
run("Enhance Contrast...", "saturated=0.3");
run("Set Scale...", "distance=308 known=50 unit=um");

Data was aggregated into "Consolidated Filament Data".


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DATA-SPECIFIC INFORMATION FOR: "Synthesis Characterization" folder
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For MS-ESI folder:
The following internal standards were used as mass references:

	PEG 600 for Bis(succinato)-Carboplatin-Pt(IV)

	NaFormiate for Bis-DFO-Pt(IV) and Mono-DFO-Pt(IV)

The following transformations were performed on the data:

	Automatic baseline subtraction (0.8)
	Gaussian smoothing

Additional theoretical overlay was superimposed upon the observed spectra, calcuated by Bruker DataAnalysis software.

For NMR folder:
The following transformations were performed on the data:

	Automatic baseline correction
	Automatic phase correction
	Solvent reference