New research on 15-PGDH inhibitors published in Journal of Medicinal Chemistry

Delighted to share our work on 15-PGDH inhibitor design. This work shows whats possible when Physics-based simulations and ML methods are strategically applied to guide molecule design.

JUST PUBLISHED: PROGRESS in MEDICINAL CHEMISTRY VOL 64 We are pleased to announce the release of Volume 64 of Progress in Medicinal Chemistry. Many thanks to Jason Mitchell, Devwart Chauhan and Abdulla Sait at Elsevier for their guidance and support. The Volume continues to provide opinion and outlook from leaders in the field including unmet challenges and future potential developments.   AlphaFold is a transformative AI technology which is reshaping the landscape of drug design. In their chapter, Rebecca Paul and colleagues at Isomorphic Labs lead us through a rapidly evolving field, including target ID, hit-finding campaigns through virtual screening, and structure-based drug design. They take us to the exciting frontiers of modulating protein-protein interactions, the rational discovery of molecular glues, and antibody drug design while acknowledging and explaining the current limitations of these models and future opportunities. https://lnkd.in/eegR_gz9 The selective targeting of lung, liver, and kidney tissues presents both a significant challenge and a promising opportunity. In their chapter, Mafalda Pagano and colleagues at Evotec review drug design strategies aimed at achieving tissue specificity, using detailed case studies to illustrate the practical applications and successes of these approaches in both clinical and preclinical settings. https://lnkd.in/eQqFp4CM Progress in Medicinal Chemistry | Vol 64, Issue 1, Pages 1-148 (2025) | ScienceDirect.com by Elsevier https://lnkd.in/eXJ-xcFY   Matilda Bingham and Jonathan Bentley

A perfect example of symbiotic relationship between academia and industry that drove innovations in both medicinal chemistry and catalysis towards the discovery of Cystic Fibrosis C2 Corrector ABBV-602 Towards securing the synthetic scalability of a promising series of trisubstituted cyclopropanes during a drug discovery campaign focused on developing CFTR C2 correctors for the treatment of cystic fibrosis that was critical for project progression, the team from AbbVie joined hands with the Davies group at Emory University to overcome the known limitations with previously established asymmetric cyclopropanation reaction conditions Reaping the benefits, the joint industry-academia team discovered a unique catalyst-additive system that enabled and accelerated unique target synthesis, SAR exploration, leading to candidate identification of novel CFTR corrector ABBV-602 Coming with a broad & pharmaceutically relevant substrate scope, the developed flow procedure turned out to be the icing on the cake that enabled the reaction to be successfully carried out on kilogram scale that ended up making a profound impact on meeting project timelines and goals https://lnkd.in/gFeEjkba Eric Voight, Huw Davies ; AbbVie

📣New Reprint Book of the Biosensors Journal Application of Microfluidics in Cell Manipulation and Biosensing Edited by Yupan Wu and Ye Tian https://lnkd.in/gQCZnuaP #Reprint #Book #microfluidic #CellManipulation #biosensors #mdpi Summary In recent years, point-of-care applications and high-throughput screening in the healthcare and pharmaceutical industries have resulted in the rapid development of microfluidic systems for cell biology and disease diagnostics. The microfluidic method has attracted significant attention in biological and chemical applications, especially in cell manipulation, mixing, and biosensing, due to its distinctive advantages. This Special Issue brings together studies with the following research focuses: a paper-based device for detection purposes, cell concentration by a lamb wave resonator array, a micromixing chip for drug screening, a nano-doped hollow fiber for sensors, exosome separation via DLD and DEP, a trigger valve, an open microfluidic device, and reviews of single-cell sequencing and photonic microfluidic technologies.

I am excited to share my first-author paper, now published in Physical Chemistry Chemical Physics. This work, conducted under the supervision of Dr. Omar Valsson, presents a new methodology for simulating the conformational behavior of PROTAC degraders. Our study helps illuminate how these drug candidates may change their structure in different environments, which is a key insight for the design of more effective therapeutics, especially for targets once considered ‘undruggable.’ Grateful to Dr. Valsson for his guidance throughout this project. You can read the full article here:  https://lnkd.in/gkSGDBUz #PROTAC #DrugDiscovery #FirstAuthor #AcademicResearch #EnhancedSampling #Computational #MolecularDynamics

Glad to share the latest published work, part of my postdoctoral research at Alex Perálvarez-Marín lab, along with Èric Catalina Hernández ! We investigated the complex interplay between Transient Receptor Potential Vanilloid channels, lipids, and drugs by performing CG Molecular Dynamics simulations of all 6 TRPVs in a complex, asymmetric membrane mimicking real cell membranes. Overall, we attempted to highlight: - Lipids are active regulatory elements for TRPV channels. - Many drugs exert their effect by binding precisely these lipid binding sites. - Therefore, understanding the membrane protein "lipid code" open the possibility for drug design. Check the paper for the whole story: https://lnkd.in/dvJSHVaZ

We are thrilled to show our new products for biological research —— NanoCytex Column for cell sorting. The columns could sort targeted cell lines from cultures, plasma, ascetis etc. They deliver efficient, reproducible and cost-valued method to the labs for CAR-T research or biopharma discovery.

Featured Speaker at BOS Manchester 25 ⬇️ 🗣️ Dr Pierric Marchand (CEO, Holodiag - Now part of Icrom) Structures, both molecular and crystalline, are critical data for many steps of pharmaceutical development. Electron diffraction is an amazing tool for such investigations even when the crystals are too small for X-ray diffraction (few dozen of nm). Analysing a single crystalline powder particle allows to access the full structural data, extremely fast. He will explore together the main applications, from full crystal structure for analytical method validation, to molecular structure elucidation for medicinal chemistry. Explore the programme: https://lnkd.in/eHN2vMZu

I am very happy to announce that we have a new publication available. A paper titled "Computational analysis to identify key factors governing drug encapsulation of cyclodextrin-based metal–organic frameworks" has been published in International Journal of Pharmaceutics. This study investigates the encapsulation behavior of drug molecules in γ-CD-MOFs through computational simulations. Grand canonical Monte Carlo (GCMC) simulations of 26 types of drugs showed that drugs with molecular weights of approximately 300 exhibited the highest loading, primarily in hydrophobic pores. Multiple regression analysis was performed for the total and hydrophobic drug loaded amounts with 17 independent variables, including molecular weight, bounding box dimensions, and functional groups. The results revealed that halogen atoms and benzene rings positively influenced encapsulation efficiency, whereas hydrophobic functional groups enhanced drug loading in hydrophobic pores. Additionally, larger molecular sizes cause steric hindrance, thereby decreasing drug loading. These findings provide valuable insights for the optimization of MOF-based drug delivery systems. If you are interested, please refer to the link! https://lnkd.in/evd9Z3X3

Targeted protein degradation (TPD) technology enables researchers to pursue targets that were previously considered undruggable and to address resistance associated with small molecule inhibitors. WuXi AppTec has built a robust TPD discovery platform, with broad and deep expertise spanning across diverse TPD modalities (including molecular glues and PROTACs). WuXi AppTec’s Research Chemistry Services (RCS) provides custom synthesis and purification of novel E3 ligase ligands and linkers, including ADC linkers available for degrader-antibody conjugates (DACs). Our dedicated RCS team integrates advanced analytical capabilities with proven synthetic experience to accelerate TPD research. The RCS services platform includes: ✅ Customized TPD synthesis: from mg to kg scale ✅ In-stock compounds: more than 200 in-stock linkers/E3 ligase ligands ✅ Native-MS analysis capabilities for ternary complex confirmation ✅ Proteomics studies to identify off-target effects Click 👇 to learn more https://lnkd.in/e4NXGPGJ #TPD #MolecularGlue #E3Ligase #ProteinDegrader #DiscoveryChemistry #SpecialtyChemistry #ResearchChemistryServices #AnalyticalChemistry