A systematic review: Molecular docking simulation of small molecules as anticancer non-small cell lung carcinoma drug candidates. [PDF]
Hidayat S+3 more
europepmc +1 more source
Identification of structural requirements and prediction of inhibitory activity of natural flavonoids against Zika virus through molecular docking and Monte Carlo based QSAR Simulation [PDF]
Sonam Bhargava+4 more
openalex +1 more source
This study identifies LncDARS‐AS1 as a novel oncogenic regulator that stabilizes ATP1A1 and enhances Na⁺/K⁺ ATPase activity, promoting osteosarcoma metastasis. Targeting the LncDARS‐AS1/ATP1A1/NKA axis, including pharmacological inhibition with digoxin, offers promising opportunities for the development of new therapeutic strategies against ...
Mingxian Xu+12 more
wiley +1 more source
HPD is identified as an RNA‐binding protein that promotes mRNA translation by binding to RRACH motifs via its double‐stranded RNA‐binding domains. This RNA‐binding activity critically sustains glycolysis in ovarian cancer cells. Disrupting HPD's RNA‐binding function effectively suppresses tumor growth and enhances therapeutic sensitivity, highlighting ...
Fei Xie+21 more
wiley +1 more source
Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one [PDF]
Suhana Arshad+9 more
openalex +1 more source
AntiBMPNN: Structure‐Guided Graph Neural Networks for Precision Antibody Engineering
AntiBMPNN, a deep learning framework that integrates antibody‐specific 3D data, MPNN, frequency‐based scoring, and AlphaFold 3, achieves superior antibody sequence design. In most cases, it outperforms ProteinMPNN, AntiFold, and AbMPNN in CDR design, demonstrating higher binding affinities and sequence recovery.
Ze‐Yu Sun+13 more
wiley +1 more source
Molecular Docking Simulation Studies Identifies Potential Natural Product Derived-Antiwolbachial Compounds as Filaricides against Onchocerciasis. [PDF]
Kwofie SK+6 more
europepmc +1 more source