Results 141 to 150 of about 31,497 (236)

Physiologically Based Pharmacokinetic Modeling to Predict Human Starting Dose and Pharmacokinetics for Rocbrutinib

Clinical and Translational Science, Volume 19, Issue 9, September 2026.
ABSTRACT Rocbrutinib is a fourth‐generation Bruton's tyrosine kinase (BTK) inhibitor that covalently binds wild‐type BTK and non‐covalently engages the C481S mutant. Its pharmacokinetic (PK) characteristics in healthy Chinese subjects remain unclear. This study aimed to support maximum recommended starting dose (MRSD) selection and predict exposure of ...
Lu Wang, Dandan Yang, Rong Shao, Jinliang Chen, Xiaodan Wang, Zheng Wang, Bo Jiang   +6 more
wiley   +1 more source

ADMET Profiling of the Metallodrugs: A Comparative Review of Platinum, Palladium, Gold, Ruthenium, Copper, and Zinc Anticancer Complexes. [PDF]

Bioinorg Chem Appl
Tini MK, Karanja J, Omwai LO, Onunga D, Kimani NM, Ochieng CO.   +5 more
europepmc   +1 more source

Graphene Oxide–Hydroxyapatite Nanocomposite Coatings and Extracellular Matrix Protein Interactions for Enhanced Osseointegration in Dental Implants

Journal of Cellular and Molecular Medicine, Volume 30, Issue 17, September 2026.
ABSTRACT Graphene oxide (GO) has been recognised to have a strong protein‐binding ability attributed to its high surface area and oxygen functional groups (OFGs) but is plagued with dose‐dependent cytotoxicity. In contrast, hydroxyapatite (HA) is highly biocompatible but has shown relatively weak protein–protein interactions on the molecular scale. The
Ravinder S. Saini, Rayan Ibrahim H. Binduhayyim, Doni Dermawan, Masroor Ahmed Kanji, Syed Altafuddin Quadri, Artak Heboyan   +5 more
wiley   +1 more source

ADMET-XSpec: A Tool for Systematic Cross-Species Data Integration in ADMET Prediction. [PDF]

Chem Res Toxicol
Rybka H, Masztalerz K, Podlewska S.
europepmc   +1 more source

From Fragments to Function: Novel Hydrazone Derivatives as Monoamine Oxidase Inhibitors

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
Twelve N‐acylhydrazone derivatives (5a–f, 6a–f) were synthesized and characterized. Compounds displayed potent submicromolar inhibition against both MAO‐A and MAO‐B. Compound 6e exhibited the strongest activity (IC50 = 0.073 μM for MAO‐A; 0.064 μM for MAO‐B). Kinetic and docking analyses confirmed reversible, competitive inhibition via FAD interaction.
Hasan Erdinç Sellitepe, Ahmet Buğra Aksel, Ezgi Pehlivanlar Yavrucu, Hilal Zıvalı, Begüm Nurpelin Sağlık Özkan, İnci Selin Doğan   +5 more
wiley   +1 more source

DCPM-ADMET: fusion of dual-component pre-trained model and molecular fingerprints to enhance drug ADMET properties prediction. [PDF]

J Cheminform
Zhang L, Zeng Y, Qi Y, Jiang K, Zhou X, Liang L, Lin J.   +6 more
europepmc   +1 more source

ADMET Data

Structure Based Computational Identification of Potential Therapeutic Leads Targeting MSH3 ...
openaire   +1 more source

Pyridyl‐Thiazole‐Thiosemicarbazones as Antitrypanosomatidae Agents: Design, Synthesis, and In Silico Profiling

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
A novel pyridine–thiazole derivative, Compound 8, exhibited potent dual antitrypanosomatid activity. It demonstrated remarkable in vitro efficacy against Trypanosoma cruzi (IC50 = 1.0 µM) and L. amazonensis (IC50 = 3.9 µM). Molecular docking studies suggested interactions with heme and multiple molecular targets.
Anderson José Firmino Santos da Silva, Daiane Santiago da Cruz Olimpio, Lucas Manoel da Silva Sousa, Graziella Leite Brondani, Tacylla Lima Silva, Wéllyda Belmira de Lira Silva, Natáli Tereza Capistrano Costa, Marcelo Zaldini Hernandes, Policarpo Ademar Sales Junior, Valéria Rêgo Alves Pereira, Ana Cristina Lima Leite   +10 more
wiley   +1 more source

SynCraft: an integrated web server for ADMET-aware retrosynthesis and molecular design. [PDF]

Nucleic Acids Res
Aljanabi QA, Huang Z, Song J, Deng L.
europepmc   +1 more source

Reversible Coordination Modes in Piperazine‐Based Ru(II)‐p‐Cymene Acylthiourea Complexes: Modulating DNA Groove Binding for Selective Antimelanoma Activity

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
Piperazine‐based monodentate and S,N‐bidentate Ru(II)‐p‐cymene complexes were synthesized through distinct coordination strategies and evaluated for antimelanoma activity. Among the investigated compounds, the S,N‐bidentate complex 2b exhibited significantly enhanced cytotoxicity (IC50 = 6.1 ± 0.8 ) against melanoma cells, particularly the A375 cell ...
Amir Karim, Xin Wang, Yu‐Ting Chu, Rahimeh Eshaghi Malekshah, En‐De Shu, Najeeb Ullah, Chien‐Chih Chiu, Ching‐Ming Chien, Sodio C. N. Hsu   +8 more
wiley   +1 more source