Rapafusyn Pharmaceuticals’ Post

This is how ORCOD LabBook Pro looks for the appropriate reaction conditions for the protection of the aldehyde moiety of this new molecule and simulates the reaction. You can't imagine how easy it is to design synthetic routes with this software. Download it now in https://lnkd.in/dni7wKQU #orcodchemistry #organicchemistry #chemistry #pharma

Ciao Roma! It's been a great start to the EFMC, with interesting talks on covalent drug discovery, beyond Ro5 and more, and the team is loving hearing the latest research and catching up with friends old and new. If you've not seem them yet, stop by booth #49 to say hello to Catherine and Patrik, or poster 491 to talk generative chemistry later today. EFMC - European Federation for Medicinal Chemistry and Chemical Biology #EMFCISMC24 #MedicinalChemistry

PFIZER MED DESIGN PUBLICATION: Long time collaborators James J. Mousseau (Pfizer) and Professor Ed Anderson of the University of Oxford present the organophotoredox catalyzed functionalization of inert-looking substrates to enable some interesting-looking design space for medicinal chemistry. If you want bicyclo[1.1.1]pentanes (BCPs) and bicyclo[3.1.1]heptanes (BCHeps) in your designs, there are increasingly more ways to bring them in, not least because of collaborations like this (See Figure 1b in the paper too). https://lnkd.in/eE4v6ezN #pfecolleague

Today I am attending the BMCS Mastering MedChem VIII: 8th RSC-BMCS Symposium on Mastering Medicinal Chemistry. I’m excited to learn about the latest advancements and insights shaping the future of medicinal chemistry from academic and industry experts. I’d love to discuss any problems you’re facing in the purification of your compounds. Please drop by our table to discuss your challenges and see if we can help! #medchem #drugdiscovery #MasteringMedChem24

New article "Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systems" is online in Journal of Computational Chemistry. 🎉 In this work we studied the adsorption behavior of FDA approved Pt(II) drugs cisplatin, oxaliplatin, and carboplatin on surface models of pristine, holey, and nitrogen-doped holey graphene Read the full article here: https://lnkd.in/d8e-2GU7

*Molecules of the Month - July Edition* This month, our MotM focuses on Target Protein Degradation and some of the medicinal chemistry approaches that are applied within this area of drug discovery. Read on to find out how LCC's proprietary linkers, virtual libraries and parallel synthesis capabilities can help accelerate you drug discovery efforts. 👇 #TargetProteinDegradation #Linkers #VirtualLibraries #DrugDiscovery

They write: There is a high demand for new reagents that can halogenate otherwise unreactive compounds under mild conditions. Here we report the invention of a class of halogenating reagents based on anomeric amides, taking advantage of the energy stored in the pyramidalized nitrogen of N–X anomeric amides as a driving force. These robust halogenating methods are compatible with a variety of functional groups and heterocycles, as exemplified on over 50 compounds (including 13 gram-scale examples and 1 flow chemistry scale-up).

In 2019, our chemists introduced difluorobicyclo[1.1.1]pentane as an isosteric replacement for benzene. This structure matches the exact molecular volume of the benzene ring while elevating sp³ character and solubility of the substance. In recent years, we have expanded substantially the panel of difluorobicyclo[1.1.1]pentanes for use in medicinal chemistry: https://bit.ly/3vFpJqv Try our difluorobicyclo[1.1.1]pentanes in your research!

Our latest work has been published in the The Journal of Physical Chemistry Letters! https://lnkd.in/dX8c--5Y Title: Absolute Binding Free Energies with OneOPES We have tackled the long-standing challenge of calculating absolute binding free energies (ABFEs) for protein-ligand systems. Our work introduces a transferable enhanced sampling strategy, OneOPES, utilizing simple geometric collective variables. Key Points: - Tested on BRD4 and Hsp90 with 17 chemically diverse ligands. - Achieved mean unsigned error within 1 kcal/mol of experimentally determined free energies. - No need to tailor collective variables for each system. - Accurately sampled different ligand binding modes and matched experimental structures from various initial configurations. Our findings suggest that OneOPES can effectively inform lead optimization in drug discovery and offer insights into protein-ligand binding and unbinding mechanisms. Check out the paper for more details! Reference: Absolute Binding Free Energies with OneOPES Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, and Francesco Luigi Gervasio The Journal of Physical Chemistry Letters 0, 15 DOI: 10.1021/acs.jpclett.4c02352 #DrugDiscovery #ComputationalChemistry #ProteinLigandBinding #OneOPES #Research #Science

Check out the recent paper co-authored by Yurii Moroz and Vladimir Ivanov: “Development of a Potent and Selective G2A (GPR132) Agonist” published in the Journal of Medicinal Chemistry. The paper presents the discovery and structure–activity relationship elucidation of a new potent and selective G2A agonist scaffold. Systematic optimization resulted in (3-(pyridin-3-ylmethoxy)benzoyl)-d-phenylalanine (T-10418) exhibiting higher potency than the reference and natural ligand 9-HODE and high selectivity among G protein-coupled receptors. With its favorable activity, a clean selectivity profile, excellent solubility, and high metabolic stability, T-10418 qualifies as a pharmacological tool to investigate the effects of G2A activation. Read more: https://lnkd.in/dwXrYxHr Browse and purchase Enamine products at EnamineStore: https://lnkd.in/diy7GrH5