Results 101 to 110 of about 55,819 (261)

3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

Journal of Enzyme Inhibition and Medicinal Chemistry, 2017
A 3D-QSAR modeling was performed on a series of diarylpyrazole-benzenesulfonamide derivatives acting as inhibitors of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1).
Yeganeh Entezari Heravi, Hassan Sereshti, Ali Akbar Saboury, Jahan Ghasemi, Marzieh Amirmostofian, Claudiu T. Supuran   +5 more
doaj   +1 more source

A General Strategy for the Synthesis of Jerangolids Enabled by π‐allyl Stille Coupling

Chemistry – A European Journal, EarlyView.
A general strategy for the synthesis of jerangolids is established, featuring a late‐stage π‐allyl Stille coupling of two advanced, highly customizable building blocks to form the skipped diene core. The approach provides access to all naturally occurring jerangolids, including jerangolid H, whose configuration is confirmed by NMR analysis.
Janick Schug, Bernd Morgenstern, Johann Jauch   +2 more
wiley   +1 more source

In Silico Comparison of Bioactive Compounds Characterized from Azadirachta indica with an FDA-Approved Drug against Schistosomal Agents: New Insight into Schistosomiasis Treatment

Molecules
The burden of human schistosomiasis, a known but neglected tropical disease in Sub-Saharan Africa, has been worrisome in recent years. It is becoming increasingly difficult to tackle schistosomiasis with praziquantel, a drug known to be effective against
Babatunji Emmanuel Oyinloye, David Ezekiel Shamaki, Emmanuel Ayodeji Agbebi, Sunday Amos Onikanni, Chukwudi Sunday Ubah, Raphael Taiwo Aruleba, Tran Nhat Phong Dao, Olutunmise Victoria Owolabi, Olajumoke Tolulope Idowu, Makhosazana Siduduzile Mathenjwa-Goqo, Deborah Tolulope Esan, Basiru Olaitan Ajiboye, Olaposi Idowu Omotuyi   +12 more
doaj   +1 more source

Expedient Discovery of a Metallaphotoredox Cyanomethylation for Synthesizing α‐Aryl Nitriles

Chemistry – A European Journal, EarlyView.
A metallaphotoredox cyanomethylation reaction has been developed for the synthesis of valuable α‐aryl nitrile intermediates. The methodology was successfully applied to diverse medicinally‐relevant substrates, providing an expedient route to anti‐cancer Senexin compounds, while also removing the need for toxic cyanide reagents. The mechanism was probed
Gemma C. Cook, Blandine McKay, Craig Jamieson, Lee J. Edwards, Charlotte Harriman, Zackary S. Read, Simon T. Bate   +6 more
wiley   +1 more source

Photoinduced Hydrogenative Dearomatization With Homocoupling of Quinolines to Construct Octahydro‐4,4'‐biquinolines

Chemistry – A European Journal, EarlyView.
Dearomative homocoupling of quinolines into 1,1',2,2',3,3',4,4'‐octahydro‐4,4'‐biquinoline (OHBQ) is reported. The photoexcited boron complex, in situ generated from quinoline, HB(pin), and KOtBu, enables the unprecedented homocoupling of tetrahydroquinolines that is challenging in the ground state, expanding the chemical diversity of OHBQ derivatives.
Mone Suzuki, Asuha Shimose, Yuki Nagashima   +2 more
wiley   +1 more source

Special Issue: Chemoinformatics

Molecules, 2016
Chemoinformatics techniques were originally developed for the construction and searching of large archives of chemical structures but they were soon applied to problems in drug discovery and are now playing an increasingly important role in many ...
Peter Willett
doaj   +1 more source

Phosphorescent Iridium Hydrazinonicotinic Acid (HYNIC) Complexes That Bind to Prostate Specific Membrane Antigen: Potential Photodynamic Therapy of Prostate Cancer

Chemistry – A European Journal, EarlyView.
A phosphorescent iridium(III) complex has been prepared with a 6‐hydrazinonicotinic acid (HYNIC) ligand tethered to a lysine‐ureido‐glutamatic acid pharmacophore, which binds to an enzyme, called prostate‐specific membrane antigen (PSMA), which is overexpressed in prostate cancer.
La'El Kimchi, Emily R. McGowan, Katherine A. Morgan, Jonathan M. White, Trevor A. Smith, Stacey E. Rudd, Paul S. Donnelly   +6 more
wiley   +1 more source

Theoretical Aspects of Molecular Recognition [PDF]

, 2009
Molecular recognition is a key process in non-covalent interactions, which determines, among others, host-guest complexation, drug action and protein-protein interaction. A simple and attractive formulation is the lock-and-key analogy defining the host
Harmat, Veronika, Náray-Szabó, Gábor
core   +1 more source

pharmacophore

Citation: 'pharmacophore' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11485 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Design and Synthesis of Lactose‐Derived Ligands and Their Application in Asymmetric Friedel–Crafts Alkylation

European Journal of Organic Chemistry, EarlyView.
This work describes the synthesis of lactose‐ and glucose‐derived chiral ligands and their application in the catalytic enantioselective Friedel–Crafts alkylation of indole with a series of trans‐β‐nitrostyrenes. The optimal ligand was an acetate protected, lactose‐derived pyridyl imine and its zinc complex afforded ees up to 93% and yields up to 93 ...
Sandra Bulawa, Julia Bruno‐Colmenarez, Patrick J. Guiry   +2 more
wiley   +1 more source