Results 111 to 120 of about 2,447,781 (239)

Turning Bonding Into Function: The Emerging Role of the Bioactive Selenium─Metal Motif in Toxicology and Medicinal Chemistry

Chemistry – A European Journal, EarlyView.
Balancing Act: Se─M bond serving as the fulcrum of the balance scale to compare the different weight of toxicity and therapeutic effects in biological environment. ABSTRACT The synthesis and characterization of organo‐selenium compounds have attracted considerable interest for decades, driven by the search for efficient catalysts and bioinspired ...
Matteo Filippi, Alessandro Rubbi, Pablo A. Nogara, Giovanni Ribaudo, Vito Lippolis, João B. T. Rocha, Laura Orian   +6 more
wiley   +1 more source

Pharmacophore-based identification and molecular docking of CCR5 inhibitors: insights from dynamic simulations

The chemokine receptor type 5 (CCR5) plays a crucial role in HIV-1 entry into host cells, making it a key therapeutic target. This study aimed to identify novel CCR5 inhibitors through pharmacophore-guided virtual screening and molecular dynamics (MD ...
Angadi Sathish Kumar (24374720), Estari Mamidala (23047935)   +1 more
core   +1 more source

Multi‐omics–driven precision medicine

iMeta, EarlyView.
Multi‐omics‐driven precision medicine (MODPM) provides a multiscale, continuously learnable framework that integrates genomics, epigenomics, transcriptomics, proteomics, metabolomics, microbiome profiles, and clinical data. Powered by artificial intelligence and foundation models, MODPM enables cross‐modal representation learning, contextual modeling ...
Huibo Li, Zhe Zhao, Yifan Zhang, Yao Ma, Gaofei Hu, Min Zeng, Zhanqun Yang, Zixuan Zhao, Xin Zhou, Wei Hu, Yuxuan Sun, Meng Su, Jun Li, Matthew Whiteman, Wei Fu, Chao Zhong, Lemin Zheng, Long Chen, Hairong Lv, Rongsheng Zhao, Yi Zhun Zhu   +20 more
wiley   +1 more source

Pharmacophore-Based Machine Learning Model To Predict Ligand Selectivity for E3 Ligase Binders

E3 ligases are enzymes that play a critical role in ubiquitin-mediated protein degradation and are involved in various cellular processes. Pharmacophore analysis is a useful approach for predicting E3 ligase binding selectivity, which involves ...
Philip Gribbon (2918297), Reagon Karki (7491596), Yojana Gadiya (12153037), Andrea Zaliani (10292722)   +3 more
core   +1 more source

Pharmacophore models.

, 2013
(A), Left panel, Structure-based pharmacophore generated from the Mg++ loaded ERK8/ADP complex (coordinates were taken from the refined ERK8 structure) by using the Ligandscout software.
Mattia Mori (103397), David Colecchia (103402), Maurizio Botta (103410), Angela Strambi (103393), Francesca Carlomagno (103407), Matteo Rossi (103399), Fabrizio Manetti (103405), Mario Chiariello (103412)   +7 more
core   +1 more source

New Hydrazone Derivatives Featuring Isatin and Piperazine Moieties: Synthesis, Cytotoxicity Evaluation, and Molecular Modeling Studies

Journal of Applied Toxicology, EarlyView.
ABSTRACT In this study, ten novel compounds (IPH1–IPH10) were designed by integrating three pharmacophores (isatin, piperazine, and hydrazone) commonly found in the molecular structures of anticancer agents. The target molecules were obtained by the reaction of in‐house prepared 4‐(4‐(pyridin/pyrimidin‐2‐yl)piperazin‐1‐yl)benzohydrazide with various ...
Semiha Köprü, Münevver Baran, Miyase Gözde Gündüz, Şengül Dilem Doğan   +3 more
wiley   +1 more source

Molecular theranostics: principles, challenges and controversies

Journal of Medical Radiation Sciences, Volume 72, Issue 1, Page 156-164, March 2025.
Molecular theranostics offers a powerful tool to drive precision medicine in nuclear oncology. While theranostics is not a new principle in nuclear medicine, recent advances in instrumentation and radiopharmacy have driven a reinvigoration and a broader suite of applications.
Geoffrey Currie
wiley   +1 more source

Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation

, 2019
Tau-tubulin kinase 1 inhibitors inhibit tau protein phosphorylation on Ser198, Ser199, Ser202, Ser422, and also in paired helical filaments. We developed receptor-based pharmacophore models by exploiting three TTBK1 protein structures, i.e., 4NFN, 4BTM ...
Srabanti Jana (4886143), Sushil Kumar Singh (7551269)   +1 more
core   +1 more source

Triptolide Suppresses Tongue Squamous Cell Carcinoma Progression via PI3K–AKT Pathway Inhibition: An Integrative Network Pharmacology and Experimental Validation Study

The Kaohsiung Journal of Medical Sciences, EarlyView.
ABSTRACT Tongue squamous cell carcinoma, the most aggressive subtype of oral squamous cell carcinoma, which is associated with high mortality, frequent recurrence, and early lymph‐node metastasis. Triptolide, a bioactive diterpenoid from Tripterygium wilfordii, exhibits broad anticancer activity.
Shan‐Shan Wang, Hong‐Cheng Wei, Lin Jiang, Yi‐Sen Shao   +3 more
wiley   +1 more source

Pharmacophore modeling: a continuously evolving tool for computational drug design

, 2009
In the latest two or three years progressive applications of pharmacophore modeling continue to appear in literature. Pharmacophore based parallel screening, for instance, has been introduced in 2006.
OLLA S., CAPORUSCIO F, BELLUCCI L, TAFI, ANDREA, BROGI, SIMONE   +4 more
core   +1 more source