Results 71 to 80 of about 2,447,781 (239)

Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Frontiers in Chemistry
Introduction: 3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in drug ...
Xuan-Truc Dinh Tran, Tieu-Long Phan, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong   +8 more
doaj   +1 more source

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking Study [PDF]

, 2020
The coronavirus disease (COVID-19) pandemic is the most important current problem in the world. Many researchers have focused on approved drugs or new drug candidates to combat the pandemic.
Muhammet, Karaman
core   +1 more source

Dual‐Target Nectin‐4/FAP Heterobivalent Probe 68Ga/177Lu‐FZ‐NF‐1 for Triple‐Negative Breast Cancer: Preclinical Theranostic Evaluation and First‐in‐Human Translation

Advanced Science, EarlyView.
A novel hetero‐bivalent agent, 68Ga/177Lu‐FZ‐NF‐1, concurrently targets Nectin‐4 and FAP in triple‐negative breast cancer. It yields significant preclinical tumor regression and clinically identifies additional metastatic lesions missed by 18F‐FDG PET, demonstrating promising theranostic potential for personalized management.
Ye Li, Li Sun, Xiaoyu Pan, Shuyi Lin, Dongliang Wang, Jianping Zhang, Fengshuang Qiu, Bin Zhu, Lingzhou Zhao, Fengsheng Zhang, Liyan Bai, Bingxin Gu, Xiaoping Xu, Shaoli Song   +13 more
wiley   +1 more source

The MoSR‐MoDde1 Regulatory Axis: A Novel Determinant of DMI Sensitivity and a Target for Sustainable Rice Blast Control

Advanced Science, EarlyView.
The transcription factor MoSR governs DMI fungicide sensitivity in Magnaporthe oryzae through dual regulation of ergosterol biosynthesis and the detoxification enzyme MoDde1. Targeting MoDde1 via a small‐molecule inhibitor or host‐induced gene silencing enhances DMI efficacy against rice blast, offering a sustainable disease management strategy ...
Fan‐Zhu Meng, Wen‐Kai Wei, Meng‐Yao Wu, Min‐Zheng Cai, Yu‐Fu Wang, Li Zhao, Shuai Meng, Liang‐Fen Yin, Guido Schnabel, Wei‐Xiao Yin, Chao‐Xi Luo   +10 more
wiley   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Glycine-Conjugated α-Mangostins as Potential Estrogen Receptor Alpha (ERα) Antagonists through Pharmacophore Modeling, Docking Analysis, and Molecular Dynamics Simulations

Applied Sciences
Natural compounds have demonstrated good biological activity when combined with certain amino acids. For example, a glycine-conjugated glycyrrhetinic acid exhibits heightened efficiency against MCF7 cancer cells.
Hanggara Arifian, Rani Maharani, Sandra Megantara, Nur Kusaira Khairul Ikram, Muchtaridi Muchtaridi   +4 more
doaj   +1 more source

Innovative Integration of Butina Clustering with Ensemble Learning Techniques for the Refined Pharmacophore Modeling of Apelin Receptor Agonists: A High-Impact Computational Approach [PDF]

3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in Drug Design.
Ngoc-Vi Nguyen, Tran, Xuan-Truc Dinh , Tran, Tuyen Ngoc, Truong, Van-Thinh, To, Ngoc-Tam Nguyen, Tran, Nhu-Ngoc Song, Nguyen, Tieu-Long, Phan, Dong-Nghi Hoang, Nguyen   +7 more
core   +1 more source

Pharmacophore-Based Design of New Chemical Scaffolds as Translational Readthrough-Inducing Drugs (TRIDs)

, 2020
Translational readthrough-inducing drugs (TRIDs) rescue the functional full-length protein expression in genetic diseases, such as cystic fibrosis, caused by premature termination codons (PTCs).
Raffaella Melfi (463474), Ambra Campofelice (8473557), Anna Maria Almerico (1965865), Laura Lentini (84238), Giulia Culletta (8473560), Andrea Pace (1309779), Ivana Pibiri (1309782), Marco Tutone (2654020), Riccardo Perriera (8473554)   +8 more
core   +1 more source

Computational Simulations Identified Two Candidate Inhibitors of Cdk5/p25 to Abrogate Tau-associated Neurological Disorders

Computational and Structural Biotechnology Journal, 2019
Deregulation of Cdk5 is a hallmark in neurodegenerative diseases and its complex with p25 forms Cdk5/p25, thereby causes severe neuropathological insults.
Amir Zeb, Minky Son, Sanghwa Yoon, Ju Hyun Kim, Seok Ju Park, Keun Woo Lee   +5 more
doaj   +1 more source

Ligand-based pharmacophore modeling using novel 3D pharmacophore signatures

, 2020
© 2018 by the authors. Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based
Kutlushina A., Khakimova A., Madzhidov T., Polishchuk P.   +3 more
core