Results 161 to 170 of about 41,275 (293)

Benign by design: A paradigm shift in cosmetic ingredient development

International Journal of Cosmetic Science, EarlyView.
Benign by design strategies enable the creation of biodegradable cosmetic ingredients, reducing environmental persistence while maintaining the intended biological activity. This work compiles design rules and tools to guide the development of more sustainable molecules for the cosmetics industry.
Sandra Mota, Klaus Kümmerer, Isabel Martins de Almeida, Emília Sousa   +3 more
wiley   +1 more source

Identification of New Anti-Trypanosoma brucei Leads: An Integrated CRK12-Guided Virtual Screen With Experimental Validation. [PDF]

Chem Biol Drug Des
Li Q, Fu C, Luo J, Zhang Q, Wang L, Liu X, Qiu J, Gong X, Tong HHY, Yao X, Lai D, Liu H.   +11 more
europepmc   +1 more source

Geometrical isomerization of hydroxycinnamic acid under UV‐light: Structural plasticity as a driver of metabolite complexity

Photochemistry and Photobiology, EarlyView.
UV irradiation drives metabolite complexity through photoisomerization of hydroxycinnamic acid‐containing compounds in plants. The olefin functional group of hydroxycinnamic acid enables structural plasticity through trans/cis isomerization. Multiple chromophores within a molecule can amplify UV‐induced transformations.
Mailane Rose Sekgobela, Lutendo Michael Mathomu, Nakisani Babra Moyo, Rudzani Nemadzhilili, Mwadham Mwombeki Kabanda, Ntakadzeni Edwin Madala   +5 more
wiley   +1 more source

Further Investigations on Natural and Synthetic Bis-(1,2,3,4-tetrahydroisoquinoline) Derivatives Interacting with the Apamin-Sensitive Site of Small-Conductance Calcium-Activated Potassium Channels. [PDF]

Molecules
Taouba H, Vitello R, Pereira Barbon D, Hayen JL, Herbet C, Faliński SP, Tumanov N, Wouters J, Liégeois JF.   +8 more
europepmc   +1 more source

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

, 2014
Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Huang W, He G, Wang T, Peng C, Jiang Q, Ouyang L, Chen C, Wu F, Xiang M   +8 more
core  

Design, Synthesis and Molecular Docking Studies of Some Novel Hydrazone Derivatives Based on Trimetazidine as Selective and Potent AChE Inhibitors

Drug Development Research, Volume 87, Issue 7, November 2026.
ABSTRACT Alzheimer's disease (AD) is a progressive neurodegenerative disease, and cholinergic dysfunction is considered one of the fundamental pathological factors of this disease. Guided by the clinically used acetylcholinesterase (AChE) inhibitor donepezil, we explored trimetazidine dihydrochloride as an accessible starting scaffold to generate ...
Muhammed Oğuzhan Doğan, Begüm Nurpelin Sağlık Özkan, Abdullah Burak Karaduman, Sevgi Karakuş, Yusuf Özkay, Zafer Asım Kaplancıklı, Fatih Tok   +6 more
wiley   +1 more source

Computational Repurposing of FDA-Approved Drugs as Candidate MMP2 Inhibitors with Putative MMP3 Cross-Activity. [PDF]

Int J Mol Sci
Zekri S, Ait Lahcen N, Liman W, Bianchini F, Oubahmane M, Hdoufane I, Cherqaoui D.   +6 more
europepmc   +1 more source

Computational strategies to address therapeutic resistance in estrogen receptor‐positive breast cancer: A narrative review of molecular docking, molecular dynamics simulations, and emerging therapeutic targets

Clinical and Translational Discovery, Volume 6, Issue 5, October 2026.
Computational drug discovery integrates molecular docking, molecular dynamics simulations, and translational clinical targeting to identify next‐generation therapeutics that overcome endocrine resistance in ER‐positive breast cancer. Combined with multi‐omics, artificial intelligence, and biomarker‐guided precision oncology, these approaches accelerate
Emmanuel Ifeanyi Obeagu, Yaregal Asres
wiley   +1 more source

A Comprehensive 19F NMR Framework for Fragment‐Based Drug Discovery: The Validated Screening Library OpenFL600 and Efficient Affinity Ranking by CSAR

Angewandte Chemie, Volume 138, Issue 39, 21 September 2026.
NMR screening is a powerful method for hit detection in drug‐discovery. We designed and validated the OpenFL600 19F$^{19}{\rm F}$ NMR library to probe diverse targets, including RNA, GPCRs, kinases, and proteases. This library yields target‐specific ligands without generating promiscuous binders.
Simon H. Rüdisser, Gabriela Stadler, Giacomo Padroni, Daria Barbash, Marco M. Ruckstuhl, Nils Lorz, Christina Jordan, Sarah Skibinski, Timo T. Stühlinger, Sarah E. Kratzwald, Katharina M. Siess, Sven Brüschweiler, Gerald Platzer, Antoine Cléry, Robert Konrat, Frédéric H.‐.T. Allain, Alvar D. Gossert   +16 more
wiley   +2 more sources

Explainable artificial intelligence reveals divergent learning in pharmacophore-based hierarchical pooling graph neural networks. [PDF]

Sci Rep
Urrutia MJT, Mastropietro A, Bajorath J.
europepmc   +1 more source