A QSAR approach for virtual screening of lead-like molecules en route to antitumor and antibiotic drugs from marine and microbial natural products

Research output: Contribution to journalMeeting Abstract

Abstract

Natural products (NPs), or synthetic products inspired by NPs, have been the single most productive source of leads for drug development. In fact, more than half of the approved drugs from 1981 to 2010 were based on NPs.1 At the turn of the 21st century, a new branch of NPs chemistry was fully established – Marine Natural Products (MNPs). The future seems very promising for this new NP subfield, since MNPs chemists have already elucidated the chemical structure of over 22,000 novel compounds.2 Moreover, from these, 7 are already approved drugs, (four anticancer, one antiviral, one pain control, and one hypertriglyceridemia).3 The success rate of drug discovery from the marine world is 1 drug per 3,140 natural products described. This rate is approximately 1.7- to 3.3-fold better than the industry average (1 in 5,000–10,000 tested compounds).4 Nowadays, there are facilities for high-throughput screening available both in academic labs or in pharmaceutical companies, but the cost of random screening for collections with a high number of compounds can nevertheless be prohibitive, making chemoinformatics approaches for virtual screening of the most probable active compounds valuable tools.
Original languageEnglish
Number of pages1
JournalFrontiers in Marine Science
Issue number62
DOIs
Publication statusPublished - 2014
EventInternational Meeting on Marine Research (IMMR 2014) - Peniche, Portugal
Duration: 10 Jul 201411 Jul 2014

Fingerprint

quantitative structure-activity relationships
Antibiotics
antibiotics
Screening
drug
Lead
screening
drugs
Molecules
Drug products
Industry
Throughput
synthetic products
hypertriglyceridemia
drug development
chemists
chemical structure
product
Costs
pain

Keywords

  • quantitative structure−activity relationships (QSAR)
  • Marine Natural Products
  • Microbial Natural Products
  • antibiotic
  • antitumor
  • Drug Discovery

Cite this

@article{3ccbf55a9ff347fb8ea057867566324c,
title = "A QSAR approach for virtual screening of lead-like molecules en route to antitumor and antibiotic drugs from marine and microbial natural products",
abstract = "Natural products (NPs), or synthetic products inspired by NPs, have been the single most productive source of leads for drug development. In fact, more than half of the approved drugs from 1981 to 2010 were based on NPs.1 At the turn of the 21st century, a new branch of NPs chemistry was fully established – Marine Natural Products (MNPs). The future seems very promising for this new NP subfield, since MNPs chemists have already elucidated the chemical structure of over 22,000 novel compounds.2 Moreover, from these, 7 are already approved drugs, (four anticancer, one antiviral, one pain control, and one hypertriglyceridemia).3 The success rate of drug discovery from the marine world is 1 drug per 3,140 natural products described. This rate is approximately 1.7- to 3.3-fold better than the industry average (1 in 5,000–10,000 tested compounds).4 Nowadays, there are facilities for high-throughput screening available both in academic labs or in pharmaceutical companies, but the cost of random screening for collections with a high number of compounds can nevertheless be prohibitive, making chemoinformatics approaches for virtual screening of the most probable active compounds valuable tools.",
keywords = "quantitative structure−activity relationships (QSAR) , Marine Natural Products , Microbial Natural Products , antibiotic , antitumor , Drug Discovery",
author = "Florbela Pereira and Latino, {Diogo A.} and Gaud{\^e}ncio, {Susana Pereira}",
note = "Financial support from Funda{\cc}{\~a}o para a Ci{\^e}ncia e a Tecnologia (FCT) and FEDER (grant n° PTDC/QUI-QUI/119116/2010 and PEst-C/EQB/LA0006/2011), and the EU 7th Framework Programme (FP7/2007-2013) under grant agreement n° PCOFUND-GA-2009-246542. We thank ChemAxon Ltd. for access to JChem and Marvin, Molecular Networks GmbH for access to CORINA. The authors thank Professor W. Fenical for access to AntiMarin707 database, while S.P.G. was a postdoctoral researcher at Scripps, San Diego, USA.",
year = "2014",
doi = "10.3389/conf.FMARS.2014.02.00062",
language = "English",
journal = "Frontiers in Marine Science",
issn = "2296-7745",
publisher = "Frontiers Media",
number = "62",

}

TY - JOUR

T1 - A QSAR approach for virtual screening of lead-like molecules en route to antitumor and antibiotic drugs from marine and microbial natural products

AU - Pereira, Florbela

AU - Latino, Diogo A.

AU - Gaudêncio, Susana Pereira

N1 - Financial support from Fundação para a Ciência e a Tecnologia (FCT) and FEDER (grant n° PTDC/QUI-QUI/119116/2010 and PEst-C/EQB/LA0006/2011), and the EU 7th Framework Programme (FP7/2007-2013) under grant agreement n° PCOFUND-GA-2009-246542. We thank ChemAxon Ltd. for access to JChem and Marvin, Molecular Networks GmbH for access to CORINA. The authors thank Professor W. Fenical for access to AntiMarin707 database, while S.P.G. was a postdoctoral researcher at Scripps, San Diego, USA.

PY - 2014

Y1 - 2014

N2 - Natural products (NPs), or synthetic products inspired by NPs, have been the single most productive source of leads for drug development. In fact, more than half of the approved drugs from 1981 to 2010 were based on NPs.1 At the turn of the 21st century, a new branch of NPs chemistry was fully established – Marine Natural Products (MNPs). The future seems very promising for this new NP subfield, since MNPs chemists have already elucidated the chemical structure of over 22,000 novel compounds.2 Moreover, from these, 7 are already approved drugs, (four anticancer, one antiviral, one pain control, and one hypertriglyceridemia).3 The success rate of drug discovery from the marine world is 1 drug per 3,140 natural products described. This rate is approximately 1.7- to 3.3-fold better than the industry average (1 in 5,000–10,000 tested compounds).4 Nowadays, there are facilities for high-throughput screening available both in academic labs or in pharmaceutical companies, but the cost of random screening for collections with a high number of compounds can nevertheless be prohibitive, making chemoinformatics approaches for virtual screening of the most probable active compounds valuable tools.

AB - Natural products (NPs), or synthetic products inspired by NPs, have been the single most productive source of leads for drug development. In fact, more than half of the approved drugs from 1981 to 2010 were based on NPs.1 At the turn of the 21st century, a new branch of NPs chemistry was fully established – Marine Natural Products (MNPs). The future seems very promising for this new NP subfield, since MNPs chemists have already elucidated the chemical structure of over 22,000 novel compounds.2 Moreover, from these, 7 are already approved drugs, (four anticancer, one antiviral, one pain control, and one hypertriglyceridemia).3 The success rate of drug discovery from the marine world is 1 drug per 3,140 natural products described. This rate is approximately 1.7- to 3.3-fold better than the industry average (1 in 5,000–10,000 tested compounds).4 Nowadays, there are facilities for high-throughput screening available both in academic labs or in pharmaceutical companies, but the cost of random screening for collections with a high number of compounds can nevertheless be prohibitive, making chemoinformatics approaches for virtual screening of the most probable active compounds valuable tools.

KW - quantitative structure−activity relationships (QSAR)

KW - Marine Natural Products

KW - Microbial Natural Products

KW - antibiotic

KW - antitumor

KW - Drug Discovery

U2 - 10.3389/conf.FMARS.2014.02.00062

DO - 10.3389/conf.FMARS.2014.02.00062

M3 - Meeting Abstract

JO - Frontiers in Marine Science

JF - Frontiers in Marine Science

SN - 2296-7745

IS - 62

ER -