Results 221 to 230 of about 46,324 (245)

Diethylene Glycol‐Linked Ring‐Fused Bis‐Azoles: Target‐Oriented Synthesis, In Silico Screening, and Antitumor Activity

ChemMedChem, Volume 21, Issue 19, 14 October 2026.
A series of diethylene glycol‐linked cyclic derivatives with diversity in the heterocyclic motif have been synthesized and screened for antitumor activity. Two bis‐thiazolo[3,2‐a]pyrimidinone derivatives displayed moderate cytotoxicity, high selectivity against hepatocellular carcinoma cells, promising VEGFR2, and remarkable FGFR2 inhibitory activities
Sami A. Al‐Hussain, Abdulrahman S. Alharbi, Zeinab A. Muhammad, Alyaa S. Abdel Halim, Magdi E. A. Zaki, Mark C. Bagley, Refaie M. Kassab   +6 more
wiley   +1 more source

PockLigGPT: Pocket-Sequence-Conditioned Molecular Generation with GPTs and RL. [PDF]

J Chem Inf Model
Varas Pardo P, Marcos-Ayuso G, Ulzurrun E, Ríos Insua D, Campillo NE.   +4 more
europepmc   +1 more source

Trypsinogen Pro‐Region as a Molecular Scaffold for the Design of Competitive Peptide Inhibitors of Trypsin‐Like Proteases

Archives of Insect Biochemistry and Physiology, Volume 123, Issue 2, October 2026.
Rational design of the trypsinogen pro‐region generated the peptide inhibitors GORE3, GORE4, and GORE5. Computational screening and enzyme kinetics demonstrated competitive inhibition of trypsin‐like proteases, with GORE5 showing the highest experimental potency and supporting pro‐region‐derived peptides as promising protease‐targeting molecules ...
Geisiane Aparecida Mariano, João Vitor Aguilar de Oliveira, Rafael Júnior de Andrade, Daniel Guimarães Silva Paulo, Yaremis Beatriz Meriño Cabrera, Eulálio Gutemberg Dias dos Santos, Ian Lucas Batista Santos, Milena Godoi Lima, Maria Julia Summy, Otávio José Bernardes Brustolini, Neilier Rodrigues da Silva Júnior, Humberto Josué Oliveira Ramos, Maria Goreti de Almeida Oliveira   +12 more
wiley   +1 more source

FDA-Approved Drug Repurposing as p53 Mutants Rescue Candidates Using Structure-Based Virtual Screening and Molecular Simulations. [PDF]

Int J Mol Sci
Abdelsayed M, Boulaamane Y.
europepmc   +1 more source

In Silico Identification of Plant-Derived GPX4 Inhibitors as Potential Ferroptosis Inducers: Molecular Docking, Dynamics, and ADMET Studies. [PDF]

Curr Issues Mol Biol
Antmen ŞE, Öz H, Yalaza C, Canacankatan N.   +3 more
europepmc   +1 more source

Bioherbicidal activity and putative mode of action of Dittrichia graveolens against Amaranthus palmeri and A. retroflexus. [PDF]

BMC Plant Biol
Sırrı M, Khalofah A, Başar Y, Yılmaz MA, Farooq S.   +4 more
europepmc   +1 more source

KASSPer: kinase active site structure prediction using protein and ligand language models and its application to virtual screening. [PDF]

Bioinformatics
Jang W, Shin WH.
europepmc   +1 more source

Gene Expression, Docking and Machine Learning in Malaria Drug Discovery: A Systematic Review. [PDF]

Biochem Res Int
Dangana RS, Ebhohimen IE, Malgwi SA, Ugbaja SC, Okpeku M.   +4 more
europepmc   +1 more source

Interpretable QSAR and Complementary Docking for PARP1 Inhibitor Prioritization: Reliability Stratification and Near-Domain Screening. [PDF]

Pharmaceuticals (Basel)
Elsayad AM, Elsayad KA.
europepmc   +1 more source

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings [PDF]

Journal of Chemical Information and Modeling, 2021
AutoDock Vina is arguably one of the fastest and most widely used open-source docking engines. However, compared to other docking engines in the AutoDock Suite, it lacks features that support modeling of specific systems such as macrocycles or modeling ...
Andreas F. Tillack, Jerome Eberhardt, Stefano Forli   +2 more
exaly   +3 more sources