Results 61 to 70 of about 28,587,314 (277)

Repurposing Drugs for Inhibition against ALDH2 via a 2D/3D Ligand-Based Similarity Search and Molecular Simulation

Molecules, 2023
Aldehyde dehydrogenase-2 (ALDH2) is a crucial enzyme participating in intracellular aldehyde metabolism and is acknowledged as a potential therapeutic target for the treatment of alcohol use disorder and other addictive behaviors.
Wanyun Jiang, Junzhao Chen, Puyu Zhang, Nannan Zheng, Le Ma, Yongguang Zhang, Haiyang Zhang   +6 more
doaj   +1 more source

F7 Drives Gastric Cancer Metastasis Through Anoikis Resistance and Tumor Microenvironment Remodeling

Advanced Science, EarlyView.
ABSTRACT Coagulation factor VII (F7) has been implicated in tumor progression; however, its role in gastric cancer metastasis and immune evasion remains incompletely understood. In this study, we identified F7 as a clinically relevant driver of gastric cancer.
Lei Gao, Qinying Han, Yunpeng Wang, Xuemei Li, Bofang Wang, Baohong Gu, Weidong Li, Lin Xiang, Ying Zhang, Hao Chen   +9 more
wiley   +1 more source

Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors

Frontiers in Cellular and Infection Microbiology, 2019
Influenza A virus (IAV) matrix protein 2 (M2), an ion channel, is crucial for virus infection, and therefore, an important anti-influenza drug target.
Draginja Radosevic, Milan Sencanski, Vladimir Perovic, Nevena Veljkovic, Jelena Prljic, Veljko Veljkovic, Emily Mantlo, Natalya Bukreyeva, Slobodan Paessler, Slobodan Paessler, Sanja Glisic   +10 more
doaj   +1 more source

PyPLIF HIPPOS-Assisted Prediction of Molecular Determinants of Ligand Binding to Receptors

Molecules, 2021
Identification of molecular determinants of receptor-ligand binding could significantly increase the quality of structure-based virtual screening protocols.
Enade P. Istyastono, Nunung Yuniarti, Vivitri D. Prasasty, Sudi Mungkasi   +3 more
doaj   +1 more source

Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening

, 2016
A methodology is introduced to assign energy-based scores to two-dimensional (2D) structural features based on three-dimensional (3D) ligand-target interaction information and utilize interaction-annotated features in virtual screening.
Thomas J. Crisman (2412700), Jürgen Bajorath (1632358), Mihiret T. Sisay (2412703)   +2 more
core   +1 more source

A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening [PDF]

Journal of Chemical Information and Modeling, 2019
45 pages, 20 figures.
Maritza Hernandez, Guo Liang Gan, Kirby Linvill, Carl Dukatz, Jun Feng, Govinda Bhisetti   +5 more
openaire   +4 more sources

EP300‐Mediated MTF1‐K218 Lactylation Buffers AR‐Driven Copper Overload to Suppress Cuproptosis in Castration‐Resistant Prostate Cancer

Advanced Science, EarlyView.
Androgen receptor (AR) drives copper accumulation in prostate cancer while inducing MTF1 to buffer copper toxicity. EP300‐mediated lactylation of MTF1 at K218 promotes its nuclear translocation and metallothionein expression, sequestering cytosolic copper and preventing mitochondrial cuproptosis.
Kai Li, Yong Wei, Yongshan Li, Yuxiang Dong, Jiancheng Lv, Mingzhi Yuan, Ao Shen, Fuyang Liu, Yetao Zhang, Youjian Li, Ruixi Yu, Yang Liu, Tong Zhao, Jun Wang, Kai Zhou, Zongyao Fan, Manning Wang, Jun Xu, Mulong Du, Min Gu, Bing Yao, Qingyi Zhu   +21 more
wiley   +1 more source

Development of high performance structure and ligand based virtual screening techniques [PDF]

, 2010
Virtual Sreening (VS) is an in silico technique for drug discovery. An overview of VS methods is given and is seen to be approachable from two sides: structure based and ligand based.
Shave, Steven R.
core   +1 more source

Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping [PDF]

, 2006
The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core  

Identification of Small Molecule Inhibitors of Human Cytomegalovirus pUL89 Endonuclease Using Integrated Computational Approaches

Molecules, 2023
Replication of Human Cytomegalovirus (HCMV) requires the presence of a metal-dependent endonuclease at the C-terminus of pUL89, in order to properly pack and cleave the viral genome.
Mazen Almehmadi, Ihtisham Ul Haq, Ahad Amer Alsaiari, Fahad M. Alshabrmi, Osama Abdulaziz, Mamdouh Allahyani, Mohammed Aladhadh, Alaa Shafie, Abdulelah Aljuaid, Rema Turki Alotaibi, Jawad Ullah, Nada Saud Alharthi   +11 more
doaj   +1 more source