March 2012 – RSC Medicinal Chemistry Blog

Archive for March, 2012

Computational screening of protein kinases on the cover of MedChemComm issue 4

28 Mar 2012

The cover of this month’s issue of MedChemComm features work from Bonnet et al. on discriminating Type II kinase inhibitors from a large number of Type I and other decoy ligands taken from the MOE kinase and DUD databases. Have a read, it’s FREE to access for 6 weeks.

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation
Pascal Bonnet, Daniel Mucs and Richard A. Bryce
DOI: 10.1039/C1MD00256B

This issue also contains three reviews which you may find interesting:

Understanding and overcoming aminoglycoside resistance caused by N-6′-acetyltransferase
Kenward Vong and Karine Auclair
DOI: 10.1039/C2MD00253A

β-Lactams and β-lactones as activity-based probes in chemical biology
Thomas Böttcher and Stephan A. Sieber
DOI: 10.1039/C2MD00275B

The MEP pathway and the development of inhibitors as potential anti-infective agents
Ian Hale, Paul M. O’Neill, Neil G. Berry, Audrey Odom and Raman Sharma
DOI: 10.1039/C2MD00298A

View all this and much more HERE!

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Top ten most accessed articles in February

28 Mar 2012

This month sees the following articles in MedChemComm that are in the top ten most accessed:

Investigation of the effect of molecular properties on the binding kinetics of a ligand to its biological target
Duncan C. Miller, Graham Lunn, Peter Jones, Yogesh Sabnis, Nichola L. Davies and Paul Driscoll
Med. Chem. Commun., 2012, 3, 449-452
DOI: 10.1039/C2MD00270A

Epigenetics—an emerging and highly promising source of new drug targets
Nessa Carey
Med. Chem. Commun., 2012, 3, 162-166
DOI: 10.1039/C1MD00264C

Minisci reactions: Versatile CH-functionalizations for medicinal chemists
Matthew A. J. Duncton
Med. Chem. Commun., 2011, 2, 1135-1161
DOI: 10.1039/C1MD00134E

Inhibition of bromodomain-mediated protein–protein interactions as a novel therapeutic strategy
Silviya D. Furdas, Luca Carlino, Wolfgang Sippl and Manfred Jung
Med. Chem. Commun., 2012, 3, 123-134
DOI: 10.1039/C1MD00201E

Development of second generation epigenetic agents
Philip Jones
Med. Chem. Commun., 2012, 3, 135-161
DOI: 10.1039/C1MD00199J

Rhodanine carboxylic acids as novel inhibitors of histone acetyltransferases
Silviya D. Furdas, Suhaib Shekfeh, Srinivasaraghavan Kannan, Wolfgang Sippl and Manfred Jung
Med. Chem. Commun., 2012, 3, 305-311
DOI: 10.1039/C2MD00211F

Small-molecule inhibitors of dimeric transcription factors: Antagonism of protein–protein and protein–DNA interactions
Jeremy L. Yap, Jay Chauhan, Kwan-Young Jung, Lijia Chen, Edward V. Prochownik and Steven Fletcher
Med. Chem. Commun., 2012, Advance Article
DOI: 10.1039/C2MD00289B

Towards biocompatible nanovalves based on mesoporous silica nanoparticles
Ying-Wei Yang
Med. Chem. Commun., 2011, 2, 1033-1049
DOI: 10.1039/C1MD00158B

Molecular obesity, potency and other addictions in drug discovery
Michael M. Hann
Med. Chem. Commun., 2011, 2, 349-355
DOI: 10.1039/C1MD00017A

SAR mining and its application to the design of TRPA1 antagonists
James E. J. Mills, Alan D. Brown, Thomas Ryckmans, Duncan C. Miller, Sarah E. Skerratt, Carolyn M. Barker and Mark E. Bunnage
Med. Chem. Commun., 2012, 3, 174-178
DOI: 10.1039/C1MD00213A

Why not take a look at the articles today and blog your thoughts and comments below.

Fancy submitting an article to MedChemComm? Then why not submit to us today or alternatively email us your suggestions.

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Review of the biosynthetic MEP pathway and potential anti-infective agents

13 Mar 2012

Audrey Odom, Raman Sharma and colleagues present a review examining the enzymes in the biosynthetic non-mevalonate (MEP) pathway from a detailed medicinal chemistry and structural biology perspective. The MEP pathway is utilised by plants but is absent in mammalian systems, making it a very attractive target for the development of potential next generation antimicrobial chemotherapeutics as well as novel herbicides.

Want to find out more about this pathway and its potential agents? You’re just a click away….

The MEP pathway and the development of inhibitors as potential anti-infective agents
Ian Hale, Paul M. O’Neill, Neil G. Berry, Audrey Odom and Raman Sharma
Med. Chem. Commun., DOI: 10.1039/C2MD00298A

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Review article on small-molecule inhibitors of dimeric transcription factors: a challenging area

13 Mar 2012

Disruption of protein–protein or protein–DNA interactions involved in transcriptional machinery using small molecules poses a real challenge owing to several factors, including: the large interfacial areas involved, the lack of obvious binding sites, and the large free energy of association between the interfaces.

However, in recent years there has been considerable success in the dimeric transcription factor disruption using small molecules. Steven Fletcher and co-workers at University of Maryland School of Pharmacy, provide a review of the progress made in this area since 2008.

This review covers:

Inhibitors of STAT3
Inhibitors of c-Myc
Inhibitors of AP-1
Inhibitors of HIF-1

Small-molecule inhibitors of dimeric transcription factors: Antagonism of protein–protein and protein–DNA interactions
Jeremy L. Yap, Jay Chauhan, Kwan-Young Jung, Lijia Chen, Edward V. Prochownik and Steven Fletcher
Med. Chem. Commun., 2012,
DOI: 10.1039/C2MD00289B, Review

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Top ten most accessed articles in January

07 Mar 2012

This month sees the following articles in MedChemComm that are in the top ten most accessed:

Minisci reactions: Versatile CH-functionalizations for medicinal chemists
Matthew A. J. Duncton
Med. Chem. Commun., 2011, 2, 1135-1161
DOI: 10.1039/C1MD00134E

Antimalarial peroxides: advances in drug discovery and design
Rachel D. Slack, Alexander M. Jacobine and Gary H. Posner
Med. Chem. Commun., 2012, 3, 281-297
DOI: 10.1039/C2MD00277A

Structural enrichment of HTS compounds from available commercial libraries
Tetyana Petrova, Alexander Chuprina, Raman Parkesh and Alexei Pushechnikov
Med. Chem. Commun., 2012, Advance Article
DOI: 10.1039/C2MD00302C

Towards biocompatible nanovalves based on mesoporous silica nanoparticles
Ying-Wei Yang
Med. Chem. Commun., 2011, 2, 1033-1049
DOI: 10.1039/C1MD00158B

Polyamine-based small molecule epigenetic modulators
Shiv K. Sharma, Stuart Hazeldine, Michael L. Crowley, Allison Hanson, Ross Beattie, Sheeba Varghese, Thulani M. D. Senanayake, Aiko Hirata, Fusao Hirata, Yi Huang, Yu Wu, Nora Steinbergs, Tracey Murray-Stewart, Ian Bytheway, Robert A. Casero and Patrick M. Woster
Med. Chem. Commun., 2012, 3, 14-21
DOI: 10.1039/C1MD00220A

The discovery of novel 10,11-dihydro-5H-dibenz[b,f]azepine SIRT2 inhibitors
Paolo Di Fruscia, Ka-Kei Ho, Sasiwan Laohasinnarong, Mattaka Khongkow, Sebastian H. B. Kroll, Suhail A. Islam, Michael J. E. Sternberg, Karin Schmidtkunz, Manfred Jung, Eric W.-F. Lam and Matthew J. Fuchter
Med. Chem. Commun., 2012, 3, 373-378
DOI: 10.1039/C2MD00290F

The development of quinolone esters as novel antimalarial agents targeting the Plasmodium falciparum bc ₁ protein complex
Robin Cowley, Suet Leung, Nicholas Fisher, Mohammed Al-Helal, Neil G. Berry, Alexandre S. Lawrenson, Raman Sharma, Alison E. Shone, Stephen A. Ward, Giancarlo A. Biagini and Paul M. O′Neill
Med. Chem. Commun., 2012, 3, 39-44
DOI: 10.1039/C1MD00183C

A comparative analysis of the molecular topologies for drugs, clinical candidates, natural products, human metabolites and general bioactive compounds
Hongming Chen, Ola Engkvist, Niklas Blomberg and Jin Li
Med. Chem. Commun., 2012, Advance Article
DOI: 10.1039/C2MD00238H

Inhibitors of Stat5 protein signalling
Abbarna A. Cumaraswamy, Aleksandra Todic, Diana Resetca, Mark D. Minden and Patrick T. Gunning
Med. Chem. Commun., 2012, 3, 22-27
DOI: 10.1039/C1MD00175B

From the protein’s perspective: the benefits and challenges of protein structure-based pharmacophore modeling
Marijn P. A. Sanders, Ross McGuire, Luc Roumen, Iwan J. P. de Esch, Jacob de Vlieg, Jan P. G. Klomp and Chris de Graaf
Med. Chem. Commun., 2012, 3, 28-38
DOI: 10.1039/C1MD00210D

Why not take a look at the articles today and blog your thoughts and comments below.

Fancy submitting an article to MedChemComm? Then why not submit to us today or alternatively email us your suggestions.

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Reviews on DNA methyltransferases, amphotericin B and antimalarial peroxides in Issue 3

06 Mar 2012

On the cover of this month’s issue is an image from Nadine Martinet et al. accompanying their review on small molecule inhibitors of DNA methyltransferases. This article forms part of our recent Epigenetics collection, which also includes articles from Manfred Jung, Wolfgang Sippl, Antonello Mai and Stephen Frye.

Small molecules DNA methyltransferases inhibitors
Nadine Martinet, Benoît Y. Michel, Philippe Bertrand and Rachid Benhida
DOI: 10.1039/C1MD00194A

The issue also contains reviews from Peter Kovacic and Andrew Cooksy discussing the mechanism of the antifungal drug amphotericin B and Gary H. Posner et al. on recent advances in the design of cyclic peroxides for the treatment of malaria.

Novel, unifying mechanism for amphotericin B and other polyene drugs: electron affinity, radicals, electron transfer, autoxidation, toxicity, and antifungal action
Peter Kovacic and Andrew Cooksy
DOI: 10.1039/C2MD00267A

Antimalarial peroxides: advances in drug discovery and design
Rachel D. Slack, Alexander M. Jacobine and Gary H. Posner
DOI: 10.1039/C2MD00277A

View these and many other interesting articles online here

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Nominations now open – MedChemComm Emerging Investigator Lectureship

01 Mar 2012

Nominations are now open for the 2012 MedChemComm Emerging Investigator Lectureship. This new, annual Lectureship is given to recognise an emerging scientist who has made a significant contribution to their research field.

Members of the community are welcome to make a nomination for the Lectureship. In order to make a nomination, please contact the MedChemComm Editorial Office with the name and affiliation of the nominee and a brief description of why they should be considered. In order to be eligible for the MedChemComm Emerging Investigator Lectureship, the candidate should have completed their PhD on or after 31^st December 2001.

Nominations close on 31^st March 2012

The recipient of the Lectureship will be asked to present a lecture at an international meeting. The MedChemComm Editorial Office will provide a contribution to the recipient for travel and accommodation costs. The recipient of the Lectureship will be selected by a panel comprised of MedChemComm Editorial Board members.

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RSC Medicinal Chemistry Blog

Archive for March, 2012

Computational screening of protein kinases on the cover of MedChemComm issue 4

Top ten most accessed articles in February

Review of the biosynthetic MEP pathway and potential anti-infective agents

Review article on small-molecule inhibitors of dimeric transcription factors: a challenging area

Top ten most accessed articles in January

Reviews on DNA methyltransferases, amphotericin B and antimalarial peroxides in Issue 3

Nominations now open – MedChemComm Emerging Investigator Lectureship

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