Summary of Study ST001839

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001161. The data can be accessed directly via it's Project DOI: 10.21228/M8N11H This work is supported by NIH grant, U2C- DK119886.

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This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST001839
Study TitleMetabolite profiling of Malaysian Gracilaria edulis reveals Eplerenone as novel antibacterial compound for drug repurposing against MDR Bacteria
Study TypeIn vitro antibacterial studies
Study SummaryThe current study re-defines a method to reveal bioactive compounds from the crude extracts of Malaysian red seaweed Gracilaria edulis, having promising antibacterial activities against selected bacterial species. Three species of Gram-positive and - negative characters were remarkably inhibited by the sequential and direct extracts of ethyl acetate and acetone. These were further separated through chromatographic methods to reveal a plethora of chemical constituents to be considered for a downstream virtual screening against selected crucial proteins of the six bacteria.
Institute
Sunway University
DepartmentBiological Sciences, Sunway University, Selangor, Malaysia
LaboratoryDisease Complexity
Last NameLahiri
First NameChandrajit
AddressSunway University, No. 5, Jalan Universiti, Bandar Sunway, Petaling Jaya 47500, Selangor, Malaysia
Emailchandrajitl@sunway.edu.my
Phone+60 3 7491 8622
Submit Date2021-04-13
Raw Data AvailableYes
Analysis Type DetailLC-MS
Release Date2021-10-20
Release Version1
Chandrajit Lahiri Chandrajit Lahiri
https://dx.doi.org/10.21228/M8N11H
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR001161
Project DOI:doi: 10.21228/M8N11H
Project Title:Exploring the Antibacterial Potentials of South-East Asian Natural Products Against Multidrug Resistant Bacteria
Project Type:Mass spectrometric analyses of natural products
Project Summary:With a continuous threat of antimicrobial resistance on human health worldwide, efforts for new alternatives are ongoing for the management of bacterial infectious diseases. Natural products of land and sea, being conceived to be having fewer side effects, pose themselves as a welcome relief. In this respect, we have taken a scaffolded approach to unearthing the almost unexplored chemical constituents of Malaysian red seaweed, Gracilaria edulis. Essentially, a preliminary evaluation of the ethyl acetate and acetone solvent extracts, among a series of six such, revealed potential antibacterial activity against six MDR species namely, Klebsiella pneumoniae, Pseudomonas aeruginosa, Salmonella enterica, methicillin-resistant Staphylococcus aureus (MRSA), Streptococcus pyogenes, and Bacillus subtilis. Detailed analyses of the inlying chemical constituents, through LC-MS and GC-MS chromatographic separation, revealed a library of metabolic compounds. These were led for further virtual screening against selected key role playing proteins in the virulence of the aforesaid bacteria. To this end, detailed predictive pharmacological analyses added up to reinforce Eplerenone as a natural alternative from the plethora of plausible bioactives. Our work adds to the ongoing effort to re-discover and repurpose biochemical compounds to combat the antimicrobial resistance offered by the Gram-positive and the -negative bacterial species.
Institute:Sunway University
Department:Biological Sciences, Sunway University, Selangor, Malaysia
Laboratory:Disease Complexity
Last Name:Lahiri
First Name:Chandrajit
Address:Sunway University, No. 5, Jalan Universiti, Bandar Sunway, Petaling Jaya 47500, Selangor, Malaysia
Email:chandrajitl@sunway.edu.my
Phone:+60 3 7491 8622
Funding Source:None
Project Comments:Ongoing
Publications:Metabolite profiling of Malaysian Gracilaria edulis reveals Eplerenone as novel antibacterial compound for drug repurposing against MDR Bacteria
Contributors:Ali Asghar, Syafiq Asnawi

Subject:

Subject ID:SU001916
Subject Type:Other organism
Subject Species:Gracilaria edulis
Taxonomy ID:172966
Gender:Not applicable
Species Group:Rhodophyta

Factors:

Subject type: Other organism; Subject species: Gracilaria edulis (Factor headings shown in green)

mb_sample_id local_sample_id Solvent Treatment
SA171097GE-GC-AC(d)Acetone Direct
SA171098GE-GC-AC(s)Acetone Sequential
SA171099GE-LC-AC(s)Acetone Sequential
SA171100BL-GC-AC(d)Blank(Acetone) Direct
SA171101BL-GC-AC(s)Blank(Acetone) Sequential
SA171102BL-GC-EA(d)Blank(Ethyl acetate) Direct
SA171103BL-GC-EA(s)Blank(Ethyl acetate) Sequential
SA171104BL-LC-MT(s)Blank(Methanol) Sequential
SA171105GE-GC-EA(d)Ethyl acetate Direct
SA171106GE-GC-EA(s)Ethyl acetate Sequential
SA171107GE-LC-EA(s)Ethyl acetate Sequential
Showing results 1 to 11 of 11

Collection:

Collection ID:CO001909
Collection Summary:Healthy specimens of Gracilaria edulis were collected from Pantai Morib, Selangor, Malaysia. Further, for the correct identification of G. edulis, observation of the characters was carried out according to Guiry & Guiry (2021).
Sample Type:Seaweed

Treatment:

Treatment ID:TR001928
Treatment Summary:Extracts of Gracilaria edulis were prepared through two different approaches, namely, sequential and direct, following the procedure of Subermaniam et al. (2020). For the sequential process, the solvents were used in the order of increasing polarity viz. ethyl acetate < acetone. For the direct extracts, ethyl acetate and acetone were used separately.

Sample Preparation:

Sampleprep ID:SP001922
Sampleprep Summary:Essentially, for both approaches, the seaweeds were rinsed sequentially with seawater followed by normal tap and then double distilled water to eradicate dirt and impurities. Clean samples were then dried using a freeze-dryer and later crushed into fine granule powder using an electric grinder. Different fractions of extracts were prepared using 10 grams of each powder to dissolve them in 100 mL of the mentioned solvents. All the prepared mixtures were made homogeneous using a rotating shaker (Yihder LM-530D, Shaker, Taiwan) for 24 hours and finally centrifuged (Eppendorf 5810 R Centrifuge, Germany) at 4000 rpm for 10 min at 4◦C to separate the supernatant. Each of the clear supernatants of the extracts was concentrated via a Rotary evaporator (Thermo Fisher Scientific EYELA N-1200A Rotary Evaporator, Tokyo). A further concentration using a vacuum concentrator (LaboGene, Brigachtal, Germany) was done to obtain a viscous liquid for storage at 4◦C and future experiments.
Processing Storage Conditions:Room temperature
Extract Storage:4℃

Combined analysis:

Analysis ID AN002981 AN002982
Analysis type MS MS
Chromatography type Reversed phase GC
Chromatography system Agilent 1290 Infinity Agilent 7890B
Column Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um) Agilent HP5-MS (30m x 0.25mm, 0.25 um)
MS Type ESI ESI
MS instrument type QTOF QTOF
MS instrument name Agilent 6520 QTOF Agilent 6520 QTOF
Ion Mode POSITIVE UNSPECIFIED
Units Area % m/z

Chromatography:

Chromatography ID:CH002210
Chromatography Summary:LC-MS
Methods Filename:LCMS_protocol.txt
Instrument Name:Agilent 1290 Infinity
Column Name:Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um)
Column Pressure:45 psi
Column Temperature:25 °C
Flow Rate:0.5 mL per minute
Solvent A:100% water; 0.1% formic acid
Solvent B:100% acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase
  
Chromatography ID:CH002211
Chromatography Summary:GC-MS
Methods Filename:GCMS_protocol.txt
Instrument Name:Agilent 7890B
Column Name:Agilent HP5-MS (30m x 0.25mm, 0.25 um)
Flow Rate:1.5 mL per minute
Analytical Time:64 minutes
Oven Temperature:80°C
Chromatography Type:GC

MS:

MS ID:MS002771
Analysis ID:AN002981
Instrument Name:Agilent 6520 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Data processing Comments: NIST Mass Spectral Search Program-2009 version 2. Software/procedures used for feature assignments: Agilent Mass-Hunter Qualitative Analysis B.05.00.
Ion Mode:POSITIVE
  
MS ID:MS002772
Analysis ID:AN002982
Instrument Name:Agilent 6520 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Data processing Comments: NIST Mass Spectral Search Program-2009 version 2. Software/procedures used for feature assignments: Agilent Mass-Hunter Qualitative Analysis B.05.00.
Ion Mode:UNSPECIFIED
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