Royal Society of Chemistry’s Post

Check out our recently collaborative paper, in press in Bioorganic & Medicinal Chemistry Letters: "Synthesis, biosimulation and pharmacological evaluation of benzimidazole derivatives with antihypertensive multitarget effect".

Abstract: Triazole demonstrates distinctive physicochemical properties, characterized by weak basicity, various dipole moments, and significant dual hydrogen bond acceptor and donor capabilities. These features are poised to play a pivotal role in drug–target interactions. The inherent polarity of triazole contributes to its lower logP, suggesting the potential improvement in water solubility. The metabolic stability of triazole adds additional value to drug discovery. Moreover, the metal-binding capacity of the nitrogen atom lone pair electrons of triazole has broad applications in the development of metal chelators and antifungal agents. This Perspective aims to underscore the unique physicochemical attributes of triazole and its application. A comparative analysis involving triazole isomers and other heterocycles provides guiding insights for the subsequent design of triazoles, with the hope of offering valuable considerations for designing other heterocycles in medicinal chemistry. https://lnkd.in/g5BMeMBV - #drugdevelopment #science #medicinalchemistry #drugdiscovery #medicine #drugspharmaceuticals #oncology #drug

Happy to share our last article „Paraptotic Cell Death as an Unprecedented Mode of Action Observed for New Bipyridine-Silver(I) Compounds Bearing Phosphane Coligands“ which is published in Journal of Medicinal Chemistry

Following last week’s successful “4th EDELRIS Symposium on Affinity Selection – Mass Spectrometry”, we continue this week in another medicinal chemistry research setting. Edelris’ CSO Didier Roche, is present as an invited speaker at the “CCG, UGM & Conference” in Lyon. Here, Didier will explain more about the clever uses of Edelris’ Keymical Space of innovative synthetic NP-like and SP3-enriched topologies for the rational design of innovative target modulators. If you want to know more about our groundbreaking Keymical Space, do not hesitate to contact us! #medchem #molecularmodelling #chemicalbiology #innovation  

Proud to have contributed to this project. Great to see everyone's hard work come together. The paper goes some way to answer the question: what are the effects of replacing disulfide bonds on the conformational properties of the cyclic peptide?

Discover Novel Bioactive Compounds with Enamine’s Pseudo-Natural Products! Dive into the groundbreaking research on pseudo-natural products (PNPs) published in the RSC Medicinal Chemistry journal. This pivotal study, "Identification of Readily Available Pseudo-Natural Products," by Axel Pahl, Oleksandr Grygorenko, Ivan Kondratov, and Herbert Waldmann, reveals how Enamine’s extensive library of synthetic small molecules offers a treasure trove of structurally unique PNPs.  ▪ Vast Collection: Immediate access to diverse PNPs combining natural product fragments in novel ways; ▪ Advanced Tools: Utilized an improved NPFC tool to classify and analyze PNPs, revealing significant bioactivity potential; ▪ Efficient Discovery: Enamine’s library accelerates the discovery of novel chemotypes, providing a cost-effective alternative to traditional synthesis. Enamine’s PNPs can revolutionize drug discovery, enhancing the potential for finding new bioactive compounds and supporting innovative research. Read more https://lnkd.in/d4KSz6CU More about Enamine Compound Libraries https://lnkd.in/dbjfQaz8

On this day in science Dorothy Hodgkin was born. Hodgkin is one of the most famous female chemists, and is known for her investigations into the structure of natural products using x-ray analysis. She was awarded the Nobel Prize in Chemistry in 1964 for these contributions. #chemistry #science #nobelprize #xray #biopharmaceuticals #pharmaindustry #sciencecommunication #scienceandtechnology #science #stem #womeninbusiness #womeninmedicine #womenempowerment #womeninscience #researchanddevelopment #medicalsciences #infographic via Compound Interest | Chemistry infographics

On this day in science Dorothy Hodgkin was born. Hodgkin is one of the most famous female chemists, and is known for her investigations into the structure of natural products using x-ray analysis. She was awarded the Nobel Prize in Chemistry in 1964 for these contributions. #chemistry #science #nobelprize #xray #biopharmaceuticals #pharmaindustry #sciencecommunication #scienceandtechnology #science #stem #womeninbusiness #womeninmedicine #womenempowerment #womeninscience #researchanddevelopment #medicalsciences #infographic via Compound Interest | Chemistry infographics

It is with imense pleasure that I share our published paper in the Journal of Medicinal Chemistry (https://lnkd.in/erbwc9zV). I'm so glad to be part of this. Thanks to all involved, specially to Marielle Rath, Holli-Joi Martin, Jon-Michael Beasley, Vinicius Alves, Eugene Muratov and Alexander Tropsha. PhaKinPro consists of a compilation of QSAR machine learning models robustly developed using curated datasets of compounds tested in twelve major DMPK endpoints. It is freely available (https://lnkd.in/eSaHSFBZ) and can be used for predicting hepatic stability, oral bioavailability, CNS activity, and many other pharmacokinetic properties, for your query compounds.

Access an original research article on "A second life for the crystallographic structure of Berenil-dodecanucleotide complex: a computational revisitation thirty years after its publication" by Gianluca Novello, Andrea Dodaro, Silvia Menin, Chiara Cavastracci Strascia, Mattia Sturlese, Veronica Salmaso & Stefano Moro from Università degli Studi di Padova (UNIPD) / University of Padua, Italy at https://lnkd.in/eq5u25z6 (Open Access). This was submitted to the special issue of Med Chem Res honoring Prof. Stephen Neidle. Med Chem Res welcomes such original research and brief report articles from experienced drug discovery scientists from industry and academia. #medicinalchemistry #chemistry #MedChemRes #MedChemResearch #DMPK #drugdiscovery #naturalproducts #UCLPharmacy #rutgersmedchem