RSC Medicinal Chemistry Blog

What are your colleagues reading in MedChemComm?

12 Oct 2017

The articles below are some of the most read MedChemComm articles in April, May and June 2017.

Review Articles:

Multivalent glycoconjugates as vaccines and potential drug candidates
Sumati Bhatia, Mathias Dimde and Rainer Haag
DOI: 10.1039/C4MD00143E

Surface plasmon resonance for the characterization of bacterial polysaccharide antigens: a review
Barbara Brogioni and Francesco Berti
DOI: 10.1039/C4MD00088A

Recent advances in the rational design and optimization of antibacterial agents
Jesse A. Jones, Kristopher G. Virga, Giuseppe Gumina and Kirk E. Hevener
DOI: 10.1039/C6MD00232C

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
Isidro Cortés-Ciriano, Qurrat Ul Ain, Vigneshwari Subramanian, Eelke B. Lenselink, Oscar Méndez-Lucio, Adriaan P. IJzerman, Gerd Wohlfahrt, Peteris Prusis, Thérèse E. Malliavin, Gerard J. P. van Westen and Andreas Bender
DOI: 10.1039/C4MD00216D

Protein–ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling
M. Bernetti, A. Cavalli and L. Mollica
DOI: 10.1039/C6MD00581K

Structural biology and chemistry of protein arginine methyltransferases
Matthieu Schapira and Renato Ferreira de Freitas
DOI: 10.1039/C4MD00269E

Small molecule-mediated protein knockdown as a new approach to drug discovery
Christopher P. Tinworth, Hannah Lithgow and Ian Churcher
DOI: 10.1039/C6MD00347H

Chemical probes and inhibitors of bromodomains outside the BET family
Moses Moustakim, Peter G. K. Clark, Duncan A. Hay, Darren J. Dixon and Paul E. Brennan
DOI: 10.1039/C6MD00373G

Amphiphilic designer nano-carriers for controlled release: from drug delivery to diagnostics
Malinda Salim, Hiroyuki Minamikawa, Akihiko Sugimura and Rauzah Hashim
DOI: 10.1039/C4MD00085D

2-[¹⁸F]Fluoroethyl tosylate – a versatile tool for building ¹⁸F-based radiotracers for positron emission tomography
Torsten Kniess, Markus Laube, Peter Brust and Jörg Steinbach
DOI: 10.1039/C5MD00303B

Structural features of many circular and leaderless bacteriocins are similar to those in saposins and saposin-like peptides
K. M. Towle and J. C. Vederas
DOI: 10.1039/C6MD00607H

Bacterial lipid membranes as promising targets to fight antimicrobial resistance, molecular foundations and illustration through the renewal of aminoglycoside antibiotics and emergence of amphiphilic aminoglycosides
Marie-Paule Mingeot-Leclercq and Jean-Luc Décout
DOI: 10.1039/C5MD00503E

Research Articles:

Towards understanding cell penetration by stapled peptides
Qian Chu, Raymond E. Moellering, Gerard J. Hilinski, Young-Woo Kim, Tom N. Grossmann, Johannes T.-H. Yeh and Gregory L. Verdine
DOI: 10.1039/C4MD00131A

Design and synthesis of DNA-encoded libraries based on a benzodiazepine and a pyrazolopyrimidine scaffold
M. Klika Škopić, O. Bugain, K. Jung, S. Onstein, S. Brandherm, T. Kalliokoski and A. Brunschweiger
DOI: 10.1039/C6MD00243A

Methods of protein surface PEGylation under structure preservation for the emulsion-based formation of stable nanoparticles
Lydia Radi, Matthias Fach, Mirko Montigny, Elena Berger-Nicoletti, Wolfgang Tremel and Peter R. Wich
DOI: 10.1039/C5MD00475F

Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling
R. Moslin, D. Gardner, J. Santella, Y. Zhang, J. V. Duncia, C. Liu, J. Lin, J. S. Tokarski, J. Strnad, D. Pedicord, J. Chen, Y. Blat, A. Zupa-Fernandez, L. Cheng, H. Sun, C. Chaudhry, C. Huang, C. D’Arienzo, J. S. Sack, J. K. Muckelbauer, C. Chang, J. Tredup, D. Xie, N. Aranibar, J. R. Burke, P. H. Carter and D. S. Weinstein
DOI: 10.1039/C6MD00560H

Exploring the links between peptoid antibacterial activity and toxicity
H. L. Bolt, G. A. Eggimann, C. A. B. Jahoda, R. N. Zuckermann, G. J. Sharples and S. L. Cobb
DOI: 10.1039/C6MD00648E

Nonomuraea sp. ATCC 55076 harbours the largest actinomycete chromosome to date and the kistamicin biosynthetic gene cluster
Behnam Nazari, Clarissa C. Forneris, Marcus I. Gibson, Kyuho Moon, Kelsey R. Schramma and Mohammad R. Seyedsayamdost
DOI: 10.1039/C6MD00637J

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H₄ receptor
Enade P. Istyastono, Albert J. Kooistra, Henry F. Vischer, Martien Kuijer, Luc Roumen, Saskia Nijmeijer, Rogier A. Smits, Iwan J. P. de Esch, Rob Leurs and Chris de Graaf
DOI: 10.1039/C5MD00022J

Human lysosomal acid lipase inhibitor lalistat impairs Mycobacterium tuberculosis growth by targeting bacterial hydrolases
J. Lehmann, J. Vomacka, K. Esser, M. Nodwell, K. Kolbe, P. Rämer, U. Protzer, N. Reiling and S. A. Sieber
DOI: 10.1039/C6MD00231E

Design and synthesis of potent and selective inhibitors of BRD7 and BRD9 bromodomains
Duncan A. Hay, Catherine M. Rogers, Oleg Fedorov, Cynthia Tallant, Sarah Martin, Octovia P. Monteiro, Susanne Müller, Stefan Knapp, Christopher J. Schofield and Paul E. Brennan
DOI: 10.1039/C5MD00152H

A fundamental view of enthalpy–entropy compensation
Ulf Ryde
DOI: 10.1039/C4MD00057A

Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor
Katherine S. England, Anthony Tumber, Tobias Krojer, Giuseppe Scozzafava, Stanley S. Ng, Michelle Daniel, Aleksandra Szykowska, KaHing Che, Frank von Delft, Nicola A. Burgess-Brown, Akane Kawamura, Christopher J. Schofield and Paul E. Brennan
DOI: 10.1039/C4MD00291A

From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter
Barbara Zdrazil, Eva Hellsberg, Michael Viereck and Gerhard F. Ecker
DOI: 10.1039/C6MD00207B

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Nominations for the 2018 MedChemComm Emerging Investigator Lectureship – Now Open

04 Oct 2017

By Katie Morrey - Development Editor.

The 2018 MedChemComm Emerging Investigator Lectureship is now open for nominations.

Nominations will close 28 November 2017.

The recipient of the lectureship will receive a contribution of up to £1000 towards speaking at a conference in 2018.

Qualification The lectureship is open to candidates who received their PhD in 2008 or later and who have made a significant contribution to medicinal chemistry in their early career, particularly if they have brought new ideas to drug discovery.

How you can nominate If you would like to nominate someone please email us (medchemcomm-rsc@rsc.org) with the following details:

Their name
Their affiliation
At least one paragraph explaining their achievements and why you think they should be considered

Additional supporting information, for example their CV, is very helpful in making a decision but is not mandatory for making a nomination.

Self-nominations are accepted but must be supported by a letter of support from your Head of Departments or similar person at your institute.

Selection All qualified nominations will be considered and a short-list of candidates with be selected based on the information provided at nomination. The MedChemComm Editorial Board will then vote to select the recipient and the winner will be announced in late 2017.

Previous lectureship winners include:

Dr Laura H. Heitman (Leiden University, Netherlands) – 2017 Winner
Dr Alessio Ciulli (University of Dundee, UK) – 2016 Winner
Professor Richard Payne (University of Sydney, Australia) – 2015 Winner
Professor Christian Heinis (École Polytechnique Fédérale de Lausanne, Switzerland) – 2013 Winner
Professor Patrick Gunning (University of Toronto, Canada) – 2012 Winner

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Outstanding Reviewers for MedChemComm in 2016

24 Feb 2017

By Kerrie Potter.

Following the success of Peer Review Week in September 2016 (dedicated to reviewer recognition) during which we published a list of our top reviewers, we will continue to recognise the contribution that our reviewers make to the journal by announcing our Outstanding Reviewers each year.

Outstanding Reviewers for MedChemComm in 2016, as selected by the editorial team, have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

A big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Dr Simone Carradori, University of Chieti-Pescara

Professor David A. Colby, University of Mississippi

Dr Abasaheb Dhawane, Georgia State University

Dr Zhang Jiancun, Chinese Academy of Sciences

Professor Zhengqui Li, Jinan University

Dr Xiaoyun Lu, Chinese Academy of Sciences

Dr Enas Malik, University of Bonn

Dr Sandeep Sundriyal, Imperial College London

Dr Kazuya Tatani, Kissei Pharmaceuticals Co. Ltd.

Dr Xu Yong, Chinese Academy of Sciences

We would also like to thank the MedChemComm boards and the medicinal chemistry community for their continued support of the journal, as authors, reviewers and readers.

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé. You can find more details in our author and reviewer resource centre

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2017 MedChemComm Emerging Investigator Lectureship Winner

13 Feb 2017

By Katie Morrey - Development Editor.

Congratulations to Dr Laura H. Heitman from Leiden University, Netherlands, the recipient of the 2017 MedChemComm Emerging Investigator Lectureship!

The Lectureship was open to any candidate who received their PhD in 2007 or later and have made a significant contribution to medicinal chemistry in their early career. The MedChemComm Editorial Board then voted on a short-list of nominations.

Many Congratulations to Dr. Heitman for winning the lectureship. Due to current circumstances, Dr. Heitman will be looking to do her lectureship in 2018.

About Laura

Laura H. Heitman, PhD. is a tenured associate professor of Molecular Pharmacology at the Division of Medicinal Chemistry at the Leiden Academic Centre for Drug Research (LACDR, Leiden University), after being appointed as ‘tenure track’ assistant professor in January 2009. She obtained her PhD degree in April 2009 for her thesis on “Allosteric modulation of ‘reproductive’ GPCRs” in collaboration with Organon/MSD (Oss, The Netherlands). Her research interests are mainly focused on understanding and improving drug-receptor interactions, and more specifically, target binding kinetics and allosteric modulation of GPCRs. In the last couple of years, she has obtained several competitive research grants (e.g. IMI-Kinetics for Drug Discovery/K4DD), all allowing her to study these novel, clinically relevant and highly translational concepts for drug action. Her research activities have currently led to an authorship on over 50 papers in this field, including one in Science (2012) and one in Nature (2016).

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Poster prize winner at the 8th BrazMedChem Symposium

12 Jan 2017

By Kerrie Potter.

Daniel receiving his prize from Prof. Koen Augustyns of MedChemComm‘s Editorial Board

Congratulations to the poster prize winner at the BrazMedChem Symposium 2016.

We were pleased to present a prize to Daniel A. Rodrigues (LASSBio-UFRJ-Federal University of Rio de Janeiro; Supervisor: Carlos M. Fraga) for his poster:

“Antiproliferative activity and chemical stability of novel N-acylhydrazones dual inhibitors of HDAC6/8″

The symposium took place in Armação dos Búzios, Rio de Janeiro on 27-30 November 2016. A short video summary of the event can be seen at https://youtu.be/lRi_nMNX5oM

The main goal of BrazMedChem2016 was to provide a scientific atmosphere to stimulate the cooperation between scientists from Brazil and abroad. To facilitate the exchange of experiences and information among researchers is essential in order to meet the challenges of medicinal chemistry of the twenty-first century.

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Synthesis of novel thiadiazole derivatives as selective COX-2 inhibitors – a new HOT article

08 Nov 2016

By Michaela Mühlberg.

Written by web writer Susannah May

New, effective and selective COX-2 inhibitors that prevent inflammation have been reported in MedChemComm, in a new HOT article.

Cyclo-oxygenases are enzymes responsible for production of key inflammation-promoting molecules. Most drugs that target COX are non-selective and inhibit both COX-2, present in inflamed tissues, and COX-1, which has important regulatory functions in normal tissues. This can lead to gastro-intestinal side-effects such as ulcers.

Dr Marwa El-Gazzar’s group at the National Centre for Radiation Research and Technology in Cairo synthesized new derivatives of celecoxib, a recently discovered COX-2 selective inhibitor. They tested their effect on COX-2 in vitro to study their structure-activity relationship. Several of the compounds – many of which had sulfonamide moieties – were as effective as celecoxib at inhibiting COX-2, while having no effect on COX-1. These compounds were also the most effective at reducing paw oedema in rat models of inflammation, and had significant analgesic effects – importantly, they were non-toxic and did not cause ulceration.

The designed 1,3,4-thiadiazole derivatives and their proposed orientation into the selectivity site of COX-2.

The group also performed a molecular docking study to gain insight into the compounds’ inhibition mechanism. The compounds were found to strongly bind to the COX-2 active site, making them more effective. They could also enter a small pocket found only in COX-2 to bind to specific residues there – this gave them their selectivity.

The promising results for the reported compounds, as well as the mechanistic insights gained, could prove invaluable in developing new, selective drugs that can successfully treat inflammation without adverse side effects.

Read the full article here:

Synthesis of novel thiadiazole derivatives as selective COX-2 inhibitors
Fatma A. Ragab, Helmi I. Heiba, Marwa G. El-Gazzar,* Sahar M. Abou-Seri, Walaa A. El-Sabbagh and Reham M. El-Hazek
Med. Chem. Commun., 2016, Advance Article
DOI: 10.1039/C6MD00367B

Susannah May is a guest web writer for the RSC Journal blogs. She currently works in the Publishing Department of the Royal Society of Chemistry, and has a keen interest in biology and biomedicine, and the frontiers of their intersection with chemistry. She can be found on Twitter using @SusannahCIMay.

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Medicinal Chemistry Residential School

23 Sep 2016

By Kerrie Potter.

Organised by the Royal Society of Chemistry

The Royal Society of Chemistry Medicinal Chemistry Residential School is designed for graduate and post-doctoral chemists and will take place at Loughborough University from 11-16 June 2017.

Register now!

The meeting will cover topics of interest to drug discovery researchers, helping to increase understanding of the factors governing modern drug discovery from the initial concept through to translational science and intellectual property. Established since 1981, our Residential School has trained many of the world’s leading medicinal chemists working in the pharmaceutical industry and academic research institutes.

Examples of feedback from 2015 Residential School Delegates:

“It was an extremely worthwhile experience that greatly clarified a haze of vague knowledge, as well as taught me things I’ve never thought about before.”

“Great range of topics with a good balance of lectures and tutorials. I really enjoyed the week and definitely feel that I have learnt a lot. Would recommend to everyone.”

If you are interested in the event find out more information and register here.

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Top 10 reviewers for MedChemComm

21 Sep 2016

By Michaela Mühlberg.

In celebration of Peer Review Week, with the theme around Recognition for Review – we would like to highlight the top 10 reviewers for MedChemComm in 2016, as selected by the editor for their significant contribution to the journal.

Name	Institution
Dr Sandeep Sundriyal	Imperial College London
Dr Abasaheb Dhawane	Georgia State University
Dr Xiaoyun Lu	Guangzhou Institute of Biomedicine and Health
Dr Kazuya Tatani	Kissei Pharmaceutical Co., Ltd.
Dr Zhenqqiu Li	Jinan University
Dr Enas Malik	Rheinische Friedrich Wilhelms Universitat Bonn
Dr Yong Xu	Guangzhou Institute of Biomedicine and Health, CAS
Dr Mingxuan Wu	John Hopkins School of Medicine
Dr Yves Janin	Institut Pasteur
Dr Oleg Tsodikov	University of Kentucky

We would like to say a massive thank you to these reviewers as well as the MedChemComm Editorial and Advisory Boards and all of the Medicinal Chemistry community for their continued support of the journal, as authors, reviewers and readers.

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Nominations for the 2017 MedChemComm Emerging Investigator Lectureship

21 Sep 2016

By James Anson.

The 2017 MedChemComm Emerging Investigator Lectureship is now open for nominations.

Nominations will close 14 November 2016.

The recipient of the lectureship will receive a contribution of up to £1000 towards speaking at a conference in 2017.

Qualification
The lectureship is open to candidates who received their PhD in 2007 or later and who have made a significant contribution to medicinal chemistry in their early career, particularly if they have brought new ideas to drug discovery.

How you can nominate
If you would like to nominate someone please email us (medchemcomm-rsc@rsc.org) with the following details:

Their name
Their affiliation
At least one paragraph explaining their achievements and why you think they should be considered

Additional supporting information, for example their CV, is very helpful in making a decision but is not mandatory for making a nomination.

Self-nominations are accepted but must be supported by a letter of support from your Head of Departments or similar person at your institute.

Selection
All qualified nominations will be considered and a short-list of candidates with be selected based on the information provided at nomination. The MedChemComm Editorial Board will then vote to select the recipient and the winner will be announced in late 2016.

Previous lectureship winners include:

Dr Alessio Ciulli (University of Dundee, UK)
Professor Richard Payne (University of Sydney, Australia)
Professor Patrick Gunning (University of Toronto, Canada)
Professor Christian Heinis (École Polytechnique Fédérale de Lausanne, Switzerland).

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PNA-encoded libraries can selectively identify covalently bound molecules – HOT article

02 Sep 2016

By Michaela Mühlberg.

A new way of screening for small molecules using PNA-encoded libraries has been reported in MedChemComm. The technique, by Nicolas Winssinger’s group at the University of Geneva, identifies molecules that bind covalently to specific proteins. It could help to find new potent drugs in future.

DNA or PNA-encoded libraries are becoming a popular technique to easily screen large numbers of small molecules. However, it is often difficult to distinguish covalently binding molecules from those that bind non-covalently but with high affinity. Researchers are especially interested in covalent inhibitors as they permanently deactivate proteins and can make powerful drugs, with examples including aspirin and omeprazole.

Winssinger’s group synthesised two libraries of small molecules that were tagged with PNA “barcodes” and immobilised on a surface to form microarrays. These were incubated with a kinase solution and then washed. The group used a washing procedure which removed kinase bound with high-affinity non-covalent bonds, but left any kinase that was covalently bound to molecules. The DNA-PNA bonds were undamaged by the washing, and allowed easy identification and discrimination of the covalently bound and non-covalently bound molecules.

The method could be combined with other techniques such as next-generation sequencing in future. It promises to be the next step in efficient and rapid drug discovery.

Read the full article here:

Screening for covalent inhibitors using DNA display of small molecule libraries functionalized with cysteine reactive moieties
C. Zambaldo, J.-P. Daguer, J. Saarbach, S. Barluenga and N. Winssinger
Med. Chem. Commun. 2016, 7, 1340-1351

Part of the DNA Encoded Libraries themed collection in MedChemComm.

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RSC Medicinal Chemistry Blog

What are your colleagues reading in MedChemComm?

Review Articles:

Research Articles:

Nominations for the 2018 MedChemComm Emerging Investigator Lectureship – Now Open

Outstanding Reviewers for MedChemComm in 2016

2017 MedChemComm Emerging Investigator Lectureship Winner

Poster prize winner at the 8th BrazMedChem Symposium

Synthesis of novel thiadiazole derivatives as selective COX-2 inhibitors – a new HOT article

Medicinal Chemistry Residential School

Top 10 reviewers for MedChemComm

Nominations for the 2017 MedChemComm Emerging Investigator Lectureship

PNA-encoded libraries can selectively identify covalently bound molecules – HOT article

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