Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity
ABSTRACT Infectious diseases are a health problem today and have high mortality rates with a wide diversity of potentially pathogenic microorganisms. Research that is based either on the search for new drugs from plants or on the improvement of phytotherapeutics is prominent and continues to play an important role nowadays. From this perspective, use of in silico studies to carry out investigations of new molecules potentially active for methicillin-resistant Staphylococcus aureus and Escherichia coli using an in-house database with 421 different secondary metabolites selected from the literature from Solanum genus was performed. We also realized an in vitro study with strains of S. aureus and E. coli and compared the results. Two databases from ChEMBL were selected, the first one with activity against methicillin-resistant S. aureus and another against E. coli. The compounds were classified according to the pIC50 values to generate and validate the model using a "Random Forest". The "Random Forest" prediction model for methicillin-resistant S. aureus obtained an accuracy of 81%, area under the Receiver Operating Characteristic curve of 0.885, selecting eight molecules with an active potential above 60%. The prediction model for E. coli obtained an accuracy rate of 88%, area under the Receiver Operating Characteristic curve of 0.932, selecting four molecules with potential probability above 84%. Rutin proved to be potentially active in the in silico study for S. aureus and E. coli. Microbiological tests have shown that rutin has activity only for E. coli. An interaction study with strains of S. aureus ATCC 25923, a standard strain sensitive to all antibiotics, and SAM-01, a multidrug-resistant strain, was designed. There was interaction only between rutin and oxacillin, one of the three antibiotics studied in the interaction, for the strain SAM-01, reducing the resistance of this strain.
Main Authors: | , , , , , , |
---|---|
Format: | Digital revista |
Language: | English |
Published: |
Sociedade Brasileira de Farmacognosia
2018
|
Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0102-695X2018000600686 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
id |
oai:scielo:S0102-695X2018000600686 |
---|---|
record_format |
ojs |
spelling |
oai:scielo:S0102-695X20180006006862018-11-13Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activityBarros,Renata Priscila CostaCunha,Emidio Vasconcelos Leitão daCatão,Raïssa Mayer RamalhoScotti,LucianaSouza,Maria Sallett RochaBrás,Amanda Amona QueirozScotti,Marcus Tullius Rutin Virtual Screening Random Forest Antibacterial activity ABSTRACT Infectious diseases are a health problem today and have high mortality rates with a wide diversity of potentially pathogenic microorganisms. Research that is based either on the search for new drugs from plants or on the improvement of phytotherapeutics is prominent and continues to play an important role nowadays. From this perspective, use of in silico studies to carry out investigations of new molecules potentially active for methicillin-resistant Staphylococcus aureus and Escherichia coli using an in-house database with 421 different secondary metabolites selected from the literature from Solanum genus was performed. We also realized an in vitro study with strains of S. aureus and E. coli and compared the results. Two databases from ChEMBL were selected, the first one with activity against methicillin-resistant S. aureus and another against E. coli. The compounds were classified according to the pIC50 values to generate and validate the model using a "Random Forest". The "Random Forest" prediction model for methicillin-resistant S. aureus obtained an accuracy of 81%, area under the Receiver Operating Characteristic curve of 0.885, selecting eight molecules with an active potential above 60%. The prediction model for E. coli obtained an accuracy rate of 88%, area under the Receiver Operating Characteristic curve of 0.932, selecting four molecules with potential probability above 84%. Rutin proved to be potentially active in the in silico study for S. aureus and E. coli. Microbiological tests have shown that rutin has activity only for E. coli. An interaction study with strains of S. aureus ATCC 25923, a standard strain sensitive to all antibiotics, and SAM-01, a multidrug-resistant strain, was designed. There was interaction only between rutin and oxacillin, one of the three antibiotics studied in the interaction, for the strain SAM-01, reducing the resistance of this strain.info:eu-repo/semantics/openAccessSociedade Brasileira de FarmacognosiaRevista Brasileira de Farmacognosia v.28 n.6 20182018-12-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0102-695X2018000600686en10.1016/j.bjp.2018.08.003 |
institution |
SCIELO |
collection |
OJS |
country |
Brasil |
countrycode |
BR |
component |
Revista |
access |
En linea |
databasecode |
rev-scielo-br |
tag |
revista |
region |
America del Sur |
libraryname |
SciELO |
language |
English |
format |
Digital |
author |
Barros,Renata Priscila Costa Cunha,Emidio Vasconcelos Leitão da Catão,Raïssa Mayer Ramalho Scotti,Luciana Souza,Maria Sallett Rocha Brás,Amanda Amona Queiroz Scotti,Marcus Tullius |
spellingShingle |
Barros,Renata Priscila Costa Cunha,Emidio Vasconcelos Leitão da Catão,Raïssa Mayer Ramalho Scotti,Luciana Souza,Maria Sallett Rocha Brás,Amanda Amona Queiroz Scotti,Marcus Tullius Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity |
author_facet |
Barros,Renata Priscila Costa Cunha,Emidio Vasconcelos Leitão da Catão,Raïssa Mayer Ramalho Scotti,Luciana Souza,Maria Sallett Rocha Brás,Amanda Amona Queiroz Scotti,Marcus Tullius |
author_sort |
Barros,Renata Priscila Costa |
title |
Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity |
title_short |
Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity |
title_full |
Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity |
title_fullStr |
Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity |
title_full_unstemmed |
Virtual screening of secondary metabolites of the genus Solanum with potential antimicrobial activity |
title_sort |
virtual screening of secondary metabolites of the genus solanum with potential antimicrobial activity |
description |
ABSTRACT Infectious diseases are a health problem today and have high mortality rates with a wide diversity of potentially pathogenic microorganisms. Research that is based either on the search for new drugs from plants or on the improvement of phytotherapeutics is prominent and continues to play an important role nowadays. From this perspective, use of in silico studies to carry out investigations of new molecules potentially active for methicillin-resistant Staphylococcus aureus and Escherichia coli using an in-house database with 421 different secondary metabolites selected from the literature from Solanum genus was performed. We also realized an in vitro study with strains of S. aureus and E. coli and compared the results. Two databases from ChEMBL were selected, the first one with activity against methicillin-resistant S. aureus and another against E. coli. The compounds were classified according to the pIC50 values to generate and validate the model using a "Random Forest". The "Random Forest" prediction model for methicillin-resistant S. aureus obtained an accuracy of 81%, area under the Receiver Operating Characteristic curve of 0.885, selecting eight molecules with an active potential above 60%. The prediction model for E. coli obtained an accuracy rate of 88%, area under the Receiver Operating Characteristic curve of 0.932, selecting four molecules with potential probability above 84%. Rutin proved to be potentially active in the in silico study for S. aureus and E. coli. Microbiological tests have shown that rutin has activity only for E. coli. An interaction study with strains of S. aureus ATCC 25923, a standard strain sensitive to all antibiotics, and SAM-01, a multidrug-resistant strain, was designed. There was interaction only between rutin and oxacillin, one of the three antibiotics studied in the interaction, for the strain SAM-01, reducing the resistance of this strain. |
publisher |
Sociedade Brasileira de Farmacognosia |
publishDate |
2018 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0102-695X2018000600686 |
work_keys_str_mv |
AT barrosrenatapriscilacosta virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity AT cunhaemidiovasconcelosleitaoda virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity AT cataoraissamayerramalho virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity AT scottiluciana virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity AT souzamariasallettrocha virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity AT brasamandaamonaqueiroz virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity AT scottimarcustullius virtualscreeningofsecondarymetabolitesofthegenussolanumwithpotentialantimicrobialactivity |
_version_ |
1756399506061000704 |