Results 71 to 80 of about 277,604 (297)

PKD1 3D Structure Model and Docking Studies for New PKD Inhibitors [PDF]

, 2013
Protein kinase Ds (PKDs) are diacylglycerol (DAG)-regulated serine/threonine protein kinases. In intact cells, PKDs are key mediators in cellular processes pertaining to multiple diseases, including cancer, heart diseases, angiogenesis and immune ...
Xu, Qi
core  

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

Simultaneous clustering analysis with molecular docking in network pharmacology for type 2 antidiabetic compounds

, 2017
The database of drug compounds and human proteins plays a very important role in identifying the protein target and the compound in drug discovery. Recently, a network pharmacology approach was established by updating the research paradigm from the ...
Afendi, Farit Mochamad, Farit Mochamad Afendi, I Made Sumertajaya, Sumertajaya, I Made, Nur Azizah Komara Rifai, Rifai, Nur Azizah Komara   +5 more
core   +1 more source

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

GNINA 1.3: the next increment in molecular docking with deep learning

Journal of Cheminformatics
Computer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process.
Andrew T. McNutt, Yanjing Li, Rocco Meli, Rishal Aggarwal, David Ryan Koes   +4 more
doaj   +1 more source

In-vitro, in-vivo and molecular docking analysis of Alternanthera philoxeroides root phytocompounds targeting COX enzymes for analgesic, anti-inflammatory and antipyretic activity

International Journal of Minor Fruits, Medicinal and Aromatic Plants
Alternanthera philoxeroides (Mart.) Griseb. is traditionally used by tribal communities of Assam, India, for the treatment of headache, gastrointestinal disorders, dysentery, and asthma.
Faruk Alam
doaj   +1 more source

PacDOCK: A Web Server for Positional Distance-Based and Interaction-Based Analysis of Docking Results

Molecules, 2022
Molecular docking is a key method for structure-based drug design used to predict the conformations assumed by small drug-like ligands when bound to their target.
Jacopo Carbone, Alessia Ghidini, Antonio Romano, Luca Gentilucci, Francesco Musiani   +4 more
doaj   +1 more source

Docking-guided molecular mechanics and estimation of ligand binding energies of PTB-related drugs with CNN1 isoform 2.

, 2023
Docking-guided molecular mechanics and estimation of ligand binding energies of PTB-related drugs with CNN1 isoform 2.
Waqasuddin Khan (453320), M. Kamran Azim (683478), Muhammad Imran Nisar (10226212), Fyezah Jehan (571965), Muhammad Bilal Azmi (14519913)   +4 more
core   +1 more source

Receptor–ligand molecular docking [PDF]

Biophysical Reviews, 2013
Docking methodology aims to predict the experimental binding modes and affinities of small molecules within the binding site of particular receptor targets and is currently used as a standard computational tool in drug design for lead compound optimisation and in virtual screening studies to find novel biologically active molecules.
Isabella A, Guedes, Camila S, de Magalhães, Laurent E, Dardenne   +2 more
openaire   +2 more sources

Exon 7 splicing of ERα predicts poor prognosis and increases phenotypic heterogeneity in luminal a subtype breast cancer

FEBS Open Bio, EarlyView.
ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui, Taobo Hu, Thomson Christian Husein, Wai Hei Shek, Bingrong Chen, Depeng Wang, Shu Wang, Weichuan Yu, Xiaodan Fan, Mengping Long, Toyotaka Ishibashi   +10 more
wiley   +1 more source