Emerging classes of armed antibody therapeutics against cancer
Christian Hess, Dario Venetz and Dario Neri
Med. Chem. Commun., 2014,5, 408-431
DOI: 10.1039/C3MD00360D
Free to access until 25th April
Cysteine-reactive chemical probes based on a modular 4-aminopiperidine scaffold
Shalise M. Couvertier and Eranthie Weerapana
Med. Chem. Commun., 2014,5, 358-362
DOI: 10.1039/C3MD00289F
Free to access until 25th April
Overcoming the Bottlenecks in Drug Discovery and Development
20-21 March 2014
DSIN-Ranbaxy, Gurgaon, India
http://rsc.li/rsc-dsin
Our next medicinal chemistry conference titled Overcoming the Bottlenecks in Drug Discovery and Development will be held in Gurgaon, India from 20-21 March 2014. This conference is co-organised by the Royal Society of Chemistry (RSC), Daiichi Sankyo India Pharma Private Limited (DSIN) and Ranbaxy Laboratories Limited (RLL). Join academics and industrialists from across the globe for this innovative event which will explore the current obstacles in modern drug discovery and showcase the scientific advances being used to overcome these challenges. Find out more about the speakers and programme.
We would like to take this opportunity to encourage you to submit a poster to present your work at the conference. Abstracts are invited within any of the following themes:
• Biological target identification
• Chemical hit identification
• Pharmaceutical research
• Chemical hit-to-lead optimization
Posters will be displayed throughout the meeting and a select number of poster presenters will be invited to present their research during the short oral poster session (5 minutes per presentation) which will be held on the 21 March 2014.
To register and for further information, please visit the conference webpage.
A selection of conferences the journal will be attending in 2014
Dr Richard Kelly, Managing Editor
Dr Marie Cote, Deputy Editor
The MedChemComm team will be attending a number of conferences in 2014 and we would be delighted to meet you there.
We’re also the team behind MedChemComm’s sister journals Organic & Biomolecular Chemistry , Natural Product Reports, and the latest addition to the portfolio, Toxicology Research, so we’ll happily discuss your interdisciplinary research work. In fact, many of our authors choose to publish their research across all of these titles.
Here are just some of the conferences where you can meet us in the coming months:
GRC marine natural products 2-7 March Ventura, CA, USA – Meet Rich
Society of Toxicology annual meeting 23-27 March Phoenix, USA – Meet Marie
National Organic Symposium Trust 11-14 April Agra, India – Meet Rich
ISMSC-9 7-11 June Shanghai, China – Meet Marie
GRC Bioorganic Chemistry 8-13 June Proctor Academy, USA – Meet Rich
BOSS XIV 13-18 July Louvain-la-Neuve, Belgium – Meet Marie
Fall ACS meeting 10-14 August San Francisco, USA – Meet Rich
Gregynog Young Chemists’ Workshop 10-12 September Gregynog, Wales – Meet Marie
EFMC-ISMC 7-10 September Lisbon, Portugal – Meet Rich
Eurotox 7-9 September Edinburgh, UK – Meet Marie
Let us know if you are planning on attending any of these meetings, as we would be happy to meet you there!
MedChemComm themed issue: Epigenetics
Guest Editors: Dr Mark Bunnage (Pfizer) and Prof. James E. Bradner (Harvard Medical School)
Submission Deadline: 16th June 2014
Submissions are now open for a high-profile themed issue on Epigenetics. The scope of the issue covers all areas of epigenetics within medicinal chemistry.
New research in MedChemComm is published as Concise Articles: flexible articles that have no strict page limits or formatting requirements. Manuscripts can be submitted in any reasonable format using our submission system. Template is not required. Please indicate that it is for the Epigenetics themed issue in the comments to the editor field. The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.
The deadline for submissions to the themed issue is 16th June 2014, although submissions before this date are of course welcomed.
If you would like to contribute to this issue please contact the Editorial Office.
Congratulations to Duncan Hay and James Clulow, winners of the MedChemComm prizes at the 7th Biological and Medicinal Chemistry Symposium.
Duncan (University of Oxford), won the prize for best oral presentation for his research on SGC-CBP30, a chemical probe for CBP/p300 bromodomains while James (Imperial College London) won the prize for best poster for his research into using quantitative activity-based chemical proteomics to explore the targets of electrophilic natural products.
The symposium, organised by the Royal Society of Chemistry’s Biological & Medicinal Chemistry interest group, was held in Cambridge on 13th December 2013.
BMCS Committee Member Dave Alker presents awards to Duncan Hay (above) and James Clulow (below)
A collection of articles and books related to computer-aided drug discovery. Articles are free to access until 7 February 2014.
| A recent workshop on the role of computer aided drug discovery was jointly held by the Royal Society of Chemistry and the Biochemical Society with the aim of aiding collaborations between biological scientists and computational chemists.
Following this workshop we have brought together a collection of articles and books that highlight recent research on computer-aided drug discovery and related areas. Below is a slection from across the Royal Society of Chemistry and you can also find a collection of articles from the Biochemical Society HERE… All of the Communications, Papers and Reviews below are free to access until 7 February 2014. |
 |
|
Books
(PDFs of the front matter, table of contents and first chapter are free to view.)
Editors: Javier Luque, Xavier Barril
Drug Design Strategies
Editors: David J Livingstone, Andrew M Davis
Innovations in Biomolecular Modeling and Simulations: Volume 2:
Chapter 11 – Structure-based Design Technology CONTOUR and its Application to Drug Discovery
Zhijie Liu, Peter Lindblom, David A. Claremon and Suresh B. Singh
Chapter 12 – Molecular Simulation in Computer-aided Drug Design: Algorithms and Applications
Robert V. Swift and Rommie E. Amaro
Chapter 13– Computer-aided Drug Discovery: Two Antiviral Drugs for HIV/AIDS
J. Andrew McCammon
G Protein-Coupled Receptors: From Structure to Function:
Chapter 18 – Structure-based Virtual Screening for Ligands of G Protein-coupled Receptors
Stefano Costanzi
Reviews
Informatic strategies for the discovery of polyketides and nonribosomal peptides
Chad Johnston, Ashraf Ibrahim and Nathan Magarvey
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20120H, Review Article
Molecular docking for virtual screening of natural product databases
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Sci., 2011, DOI: 10.1039/C1SC00152C, Minireview
Approaches to discover non-ATP site kinase inhibitors
Lori Krim Gavrin and Eddine Saiah
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20180A, Review Article
Drug repositioning by structure-based virtual screening
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Soc. Rev., 2013, DOI: 10.1039/C2CS35357A, Review Article
Selective inhibition of the unfolded protein response: targeting catalytic sites for Schiff base modification
Susana M. Tomasio, Heather P. Harding, David Ron, Benedict C. S. Cross and Peter J. Bond
Mol. BioSyst., 2013, DOI: 10.1039/C3MB70234K, Review Article
Network-based drug repositioning
Zikai Wu, Yong Wang and Luonan Chen
Mol. BioSyst., 2013, DOI: 10.1039/C3MB25382A, Review Article
Communications and Papers
Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein–protein interactions
Philipp Thiel, Lars Röglin, Nicole Meissner, Sven Hennig, Oliver Kohlbacher and Christian Ottmann
Chem. Commun., 2013, DOI: 10.1039/C3CC44612C, Communication
Plugging the explicit σ-holes in molecular docking
Michal Kolář, Pavel Hobza and Agnieszka K. Bronowska
Chem. Commun., 2013, DOI: 10.1039/C2CC37584B, Communication
Fragments to link. A multiple docking strategy for second site binders
Márton Vass and György M. Keserű
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20267K, Concise Article
A rapid identification of hit molecules for target proteins via physico-chemical descriptors
Goutam Mukherjee and B. Jayaram
Phys. Chem. Chem. Phys., 2013, DOI: 10.1039/C3CP44697B, Paper
Xiaojuan Yu, Xue Zhao, Lili Zhu, Chuanxin Zou, Xiaofeng Liu, Zhenjiang Zhao, Jin Huang and Honglin Li
Med. Chem. Commun., 2013,DOI: 10.1039/C3MD00058C, Concise Article
Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu and Yun Tang
Mol. BioSyst., 2012, DOI: 10.1039/C2MB25110H, Paper
Identification of novel inhibitors of p53–MDM2 interaction facilitated by pharmacophore-based virtual screening combining molecular docking strategy
Weisi Wang, Xiaolei Zhu, Xueqin Hong, Lin Zheng, Hong Zhu and Yongzhou Hu
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20208E, Concise Article
Predicting cancer drug mechanisms of action using molecular network signatures
Justin R. Pritchard, Peter M. Bruno, Michael T. Hemann and Douglas A. Lauffenburger
Mol. BioSyst., 2013, DOI: 10.1039/C2MB25459J, Paper
Prospective use of molecular field points in ligand-based virtual screening: efficient identification of new reversible Cdc25 inhibitors
James C. Collins, Alan Armstrong, Kathryn L. Chapman, Hayley C. Cordingley, Albert A. Jaxa-Chamiec, Katie E. Judd, David J. Mann, Katherine A. Scott, Catherine J. Tralau-Stewart and Caroline M. R. Low
Med. Chem. Commun., 2013, DOI: 10.1039/C3MD00047H, Concise Article
Discovery of Rho-kinase inhibitors by docking-based virtual screening
Mingyun Shen, Huidong Yu, Youyong Li, Pixu Li, Peichen Pan, Shunye Zhou, Liling Zhang, Shang Li, Simon Ming-Yuen Lee and Tingjun Hou
Mol. BioSyst., 2013, DOI: 10.1039/C3MB00016H, Paper
Prediction of adverse drug reactions by a network based external link prediction method
Jiao Lin, Qifan Kuang, Yizhou Li, Yongqing Zhang, Jing Sun, Zhanling Ding and Menglong Li
Anal. Methods, 2013, DOI: 10.1039/C3AY41290C, Paper
Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation
Pascal Bonnet, Daniel Mucs and Richard A. Bryce
Med. Chem. Commun., 2012, DOI: 10.1039/C1MD00256B, Concise Article
Shujian Cun, Yau-Tsz Lai, Yuen-Yan Chang and Hongzhe Sun
Metallomics, 2013, DOI: 10.1039/C3MT00026E, Concise Article
Rational design of small modified peptides as ACE inhibitors
Daniel G. Silva, Matheus P. Freitas, Elaine F. F. da Cunha, Teodorico C. Ramalho and Cleiton A. Nunes
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20214J, Concise Article
Development of a novel class of B-RafV600E-selective inhibitors through virtual screening and hierarchical hit optimization
Xiangqian Kong, Jie Qin, Zeng Li, Adina Vultur, Linjiang Tong, Enguang Feng, Geena Rajan, Shien Liu, Junyan Lu, Zhongjie Liang, Mingyue Zheng, Weiliang Zhu, Hualiang Jiang, Meenhard Herlyn, Hong Liu, Ronen Marmorstein and Cheng Luo
Org. Biomol. Chem., 2012, DOI: 10.1039/C2OB26081F, Paper
Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations
Xiaoqin Huang, Daquan Gao and Chang-Guo Zhan
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00972E, Paper
Structure determinants of indolin-2-on-3-spirothiazolidinones as MptpB inhibitors: An in silico study
Yinfeng Yang, Jinghui Wang, Yan Li, Wei Xiao, Zhenzhong Wang, Jingxiao Zhang, Weimin Gao, Shuwei Zhang and Ling Yang
Soft Matter, 2013, DOI: 10.1039/C3SM51995C, Paper
Synthesis of novel PPARα/γ dual agonists as potential drugs for the treatment of the metabolic syndrome and diabetes type II designed using a new de novo design program PROTOBUILD
Yushma Bhurruth-Alcor, Therese Røst, Michael R. Jorgensen, Christos Kontogiorgis, Jon Skorve, Robert G. Cooper, Joseph M. Sheridan, William D. O. Hamilton, Jonathan R. Heal, Rolf K. Berge and Andrew D. Miller
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00146E, Paper
Anticancer loading and controlled release of novel water-compatible magnetic nanomaterials as drug delivery agents, coupled to a computational modeling approach
Pierre Dramou, Pengli Zuo, Hua He, Lien Ai Pham-Huy, Wenyue Zou, Deli Xiao, Chuong Pham-Huy and Theophilus Ndorbor
J. Mater. Chem. B, 2013, DOI: 10.1039/C3TB20502A, Paper
An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown
CrystEngComm, 2013, DOI: 10.1039/C3CE41240G, Paper
Modelling the possible bioactivity of ellagitannin-derived metabolites. In silico tools to evaluate their potential xenoestrogenic behavior
Luca Dellafiora, Pedro Mena, Pietro Cozzini, Furio Brighenti and Daniele Del Rio
Food Funct., 2013,4, DOI: 10.1039/C3FO60117J, Paper
Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
H. C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
CrystEngComm, 2013, DOI: 10.1039/C3CE40107C, Paper
You may also be interested in the upcoming Faraday Discussion on Molecular Simulations and Visualization in 2014 – Find out more here…
We are pleased to welcome Dr Ahmed Kamal to the Advisory Board of MedChemComm and look forward to working with him in the future.
Dr Kamal was born on 5th April, 1956 in Hyderabad, Andhra Pradesh, India. He obtained his Masters degree in 1977 and doctorate in 1982 from Aligarh Muslim University, India. From 1983 he has worked as a Scientist at the Indian Institute of Chemical Technology (IICT), Hyderabad, one of the leading chemical laboratories of the Council of Scientific and Industrial Research (CSIR), India. Between 1993 and 1994, he was a visiting scientist at the University of Alberta, Edmonton, Canada.
Since joining IICT, he has been involved in the pharmaceutical and medicinal chemistry of many different drug discovery programmes, both national and international, with excellent research outputs. Currently as well as being a leading scientist at IICT he is the Project Director of NIPER (National Institute of Pharmaceutical Education and Research), Hyderabad.
His current research interests revolve around multi-disciplinary research programmes including organic synthesis, medicinal, combinatorial and green chemistry, and chemical biology. Focussing on:
• The design and synthesis of gene-targeting compounds as new and novel anticancer agents
• New chemical entities for antitubercular and antimalarial activity
• The development of new efficient synthetic methodologies
Design, synthesis and biological evaluation of imidazo[1,5-a]pyridine–PBD conjugates as potential DNA-directed alkylating agents
Med. Chem. Commun., DOI: 10.1039/C2MD20219K, Concise Article
3-Diarylethyne quinazolinones: a new class of senescence inducers
Med. Chem. Commun., DOI: 10.1039/C2MD20302B, Concise Article
Synthesis of tetrazole–isoxazoline hybrids as a new class of tubulin polymerization inhibitors
Med. Chem. Commun., DOI: 10.1039/C2MD20085F, Concise Article
The first total synthesis of nhatrangin A
Org. Biomol. Chem., DOI: 10.1039/C3OB40252E, Paper
Inter- and intrastrand DNA crosslinks by 2-fluoro-substituted pyrrolobenzodiazepine dimers: stability, stereochemistry and drug orientation
Org. Biomol. Chem., DOI: 10.1039/C2OB25654A, Paper
Catalyst-free stereoselective cyclopropanation of electron deficient alkenes with ethyl diazoacetate
RSC Adv., DOI: 10.1039/C3RA42374C, Communication
An improved iron-mediated synthesis of N-2-aryl substituted 1,2,3-triazoles
RSC Adv., DOI: 10.1039/C3RA22485F, Paper
Design, synthesis, and preliminary ex vivo and in vivo evaluation of cationic magnetic resonance contrast agent for rabbit articular cartilage imaging
Takayoshi Irie, Kazuhiro Oda, Akihiko Shiino, Mitsuhiko Kubo, Shigehiro Morikawa, Noboru Urushiyama, Shuji Aonuma, Takahide Kimura, Toshiro Inubushi, Toshitaka Oohashi and Naoki Komatsu
Med. Chem. Commun., 2013, DOI: 10.1039/C3MD00229B
Free to access until 13th December
Small-molecule Inhibitors of SREBP Activation – Potential for New Treatment of Metabolic Disorders
Mizuki Watanabe and Motonari Uesugi
Med. Chem. Commun., 2013, DOI: 10.1039/C3MD00177F
Free to access until 13th December
Please take a look at the top 10 most accessed articles MedChemComm articles for July, August and September.
Minisci reactions: Versatile CH-functionalizations for medicinal chemists
Matthew A. J. Duncton
Med. Chem. Commun., 2011,2, 1135-1161
DOI: 10.1039/c1md00134e
A critical assessment of modeling safety-related drug attrition
Daniel Muthas, Scott Boyer and Catrin Hasselgren
Med. Chem. Commun., 2013,4, 1058-1065
DOI: 10.1039/c3md00072a
Metabolism-guided drug design
Antonia F. Stepan, Vincent Mascitti, Kevin Beaumont and Amit S. Kalgutkar
Med. Chem. Commun., 2013,4, 631-652
DOI: 10.1039/c2md20317k
Silver nanoparticles—the real “silver bullet” in clinical medicine?
Kenneth K. Y. Wong and Xuelai Liu
Med. Chem. Commun., 2010,1, 125-131
DOI: 10.1039/c0md00069h
Diaryl- and triaryl-pyrrole derivatives: inhibitors of the MDM2–p53 and MDMX–p53 protein–protein interactions
Tim J. Blackburn, Shafiq Ahmed, Christopher R. Coxon, Junfeng Liu, Xiaohong Lu, Bernard T. Golding, Roger J. Griffin, Claire Hutton, David R. Newell, Stephen Ojo, Anna F. Watson, Andrey Zaytzev, Yan Zhao, John Lunec and Ian R. Hardcastle Med. Chem. Commun., 2013,4, 1297-1304
DOI: 10.1039/C3MD00161J
Highlights from ASMC’13 – Advances in Synthetic and Medicinal Chemistry – May 5–8 2013, Moscow, Russia
Edmond Differding
Med. Chem. Commun., 2013,4, 1138-1144
DOI: 10.1039/c3md90017g
Microwave-assisted synthesis of N-heterocycles in medicinal chemistry
Davide Garella, Emily Borretto, Antonella Di Stilo, Katia Martina, Giancarlo Cravotto and Pedro Cintas
Med. Chem. Commun., 2013,4, 1323-1343
DOI: 10.1039/C3MD00152K
Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines
Alexander Ciupa, Paul A. De Bank, Mary F. Mahon, Pauline J. Wood and Lorenzo Caggiano
Med. Chem. Commun., 2013,4, 956-961
DOI: 10.1039/C3MD00077J
Peptides: minimal drug surrogates to interrogate and interfere with protein function
A. Cruz-Migoni, N. Fuentes-Fernandez and T. H. Rabbitts
Med. Chem. Commun., 2013,4, 1218-1221
DOI: 10.1039/c3md00142c
Chemical motifs that redox cycle and their associated toxicity
Payal Rana, Russell Naven, Arjun Narayanan, Yvonne Will and Lyn H. Jones
Med. Chem. Commun., 2013,4, 1175-1180
DOI: 10.1039/c3md00149k
Why not leave your comments or thoughts on these articles in the comment box below?
If you have an article that you would like to submit to MedChemComm, please submit to us here!
Congratulations to Professor Christian Heinis from École Polytechnique Fédérale de Lausanne, Switzerland, who is the recipient of the 2013 MedChemComm Emerging Investigator Lectureship.
Professor Heinis receives the Lectureship in recognition of his research into drugs in the “middle space” between small molecules and biologicals, in particular for his work on cyclic peptide therapeutics.He will deliver the lecture at the 2014 EFMC International Symposium on Medicinal Chemistry in Lisbon, Portugal.
The annual MedChemComm Emerging Investigator Lectureship is given to a researcher who has made a significant contribution to medicinal chemistry research in the early part of their career. The recipient must also have published an article in MedChemComm. Nominations are received from members of the public and the recipient is chosen by a committee formed of members of the Editorial Board.
Biography of Christian Heinis
Christian Heinis studied biochemistry at the Swiss Federal Institute of Technology in Zurich (ETHZ) where he also did a PhD in the research group of Prof. Dr. Dario Neri. He was a postdoctoral fellow in the group of Prof. Dr. Kai Johnsson at the Ecole Polytechnique Fédéral de Lausanne (EPFL) and in the group of Sir Gregory Winter at the Laboratory of Molecular Biology (LMB) in Cambridge, UK. In 2008 he was appointed Assistant Professor with tenure track for Bioorganic Chemistry at EPFL and since 2009 he is holding a professorship of the Swiss National Science Foundation. The general research interest of Christian Heinis is the development of novel and innovative therapeutic strategies using chemical and biological methodologies and tools. Christian is a scientific founder of the start-up company Bicycle Therapeutics.
Recent articles in MedChemComm by Christian Heinis
Phage display libraries of differently sized bicyclic peptides
Inmaculada Rentero Rebollo, Alessandro Angelini and Christian Heinis
Med. Chem. Commun., 2013,4, 145-150
Strategies to prolong the plasma residence time of peptide drugs
Lisa Pollaro and Christian Heinis
Med. Chem. Commun., 2010,1, 319-324
