Results 201 to 210 of about 452,634 (352)

Mechanisms underlying the therapeutic effects of Gang Huo Qing wen granules in the treatment of influenza based on network pharmacology, molecular docking and molecular dynamics

Scientific Reports
Influenza (Flu) is a severe health, medical, and economic problem, but no medication that has excellent outcomes and lowers the occurrence of these problems is now available.
Wenyu Wu, Wanning Lan, Xin Jiao, Axue Shao, Peng Wu, Kai Wang, Shaofeng Zhan   +6 more
doaj   +1 more source

Dynamic Cap‐Mediated Substrate Access and Potent Inhibitor Design of Monkeypox Virus I7L Protease

Advanced Science, EarlyView.
The first crystal structure of MPXV I7L protease, revealing its unique dimeric form is resolved. The structures and MD simulations uncovered a dynamic cap region that regulates substrate access to the active site. The structural basis of substrate recognition and the catalytic mechanism are elucidated, which led to the development of a FRET‐based assay
Haixia Su, Guoqing Wu, Muya Xiong, Yuhang Wang, Junyuan Cao, Mengyuan You, Yingchun Xiang, Tianqing Nie, Minjun Li, Gengfu Xiao, Leike Zhang, Qiang Shao, Yechun Xu   +12 more
wiley   +1 more source

Molecular Docking and Molecular Dynamics Simulation studies of DHFR inhibitors in Plasmodium falciparum [PDF]

, 2017
Prachi Bhole, Kiran Bharat Lokhande, Shuchi Nagar, K. Venkateswara Swamy   +3 more
openalex   +1 more source

Novel Cyano‐Artemisinin Dimer ZQJ29 Targets PARP1 to Induce Ferroptosis in Pancreatic Cancer Treatment

Advanced Science, EarlyView.
A novel artemisinin derivative dimer has been synthesized, and its significant potential as an anti‐cancer agent. The study indicated that ZQJ29 effectively inhibited the proliferation of pancreatic cancer cells in vitro and in vivo. Additionally, these investigations have unveiled ZQJ29 as a new potent PARP1 inhibitor, with the capability to induce ...
Jianping Chen, Lingyun Yue, Yanna Pan, Bingying Jiang, Junfeng Wan, Haixia Lin, Fujiang Guo, Huiyu Li, Yajuan Li, Qingjie Zhao   +9 more
wiley   +1 more source

Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge [PDF]

arXiv
Accurate prediction of protein-ligand binding structures, a task known as molecular docking is crucial for drug design but remains challenging. While deep learning has shown promise, existing methods often depend on holo-protein structures (docked, and not accessible in realistic tasks) or neglect pocket sidechain conformations, leading to limited ...
arxiv  

TCMD: A High‐Throughput and Rapid Method for Screening Antimicrobial Ingredients from Renewable Bio‐Based Resources

Advanced Science, EarlyView.
This study develops a strategy to screen the active compounds from bio‐mixtures via combining transcriptomic profiling and molecular docking. The proposed method demonstrates 100% correction in three different biobased mixtures and is 3–20 times faster than traditional approaches.
Yongdong Xu, Yueyao Wang, Yongming Chen, Yunxia Wang, Shicheng Zhang, Gang Luo, Fuhao Cui, Taisheng Du, Zhidan Liu   +8 more
wiley   +1 more source

Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment. [PDF]

J Biomol Struct Dyn, 2022
Swain SS, Singh SR, Sahoo A, Hussain T, Pati S.   +4 more
europepmc   +1 more source

Targeted Dual‐Responsive Liposomes Co‐Deliver Jolkinolide B and Ce6 to Synergistically Enhance the Photodynamic/Immunotherapy Efficacy in Gastric Cancer through the PANoptosis Pathway

Advanced Science, EarlyView.
Schematic model of CJP–TiN liposomes for gastric cancer (GC) treatment. Internalizing RGD peptide (iRGD) targets tumor cells, while Chlorin e6 (Ce6) generates reactive oxygen species (ROS). Jolkinolide B (JB) activates the PANoptosis pathway via caspase‐8, enhancing GC cell death and immune response, transforming “cold tumors” into “hot tumors” by ...
Chenhui Ma, Lei Gao, Kewei Song, Baohong Gu, Bofang Wang, Yang Yu, Xueyan Wang, Xuemei Li, Jike Hu, Weigao Pu, Yunpeng Wang, Na Wang, Dedai Lu, Zhijian Han, Hao Chen   +14 more
wiley   +1 more source

Docking and molecular dynamics simulations studies of human protein kinase catalytic subunit alpha with antagonist

, 2012
A Umamaheswari, S Sandeep, V Priyadarshini, D Pradhan, Manne Munikumar   +4 more
openalex   +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]

, 2017
Sonam Bhargava, Tarun Patel, Ruchi Gaikwad, Umesh Kumar Patil, Shovanlal Gayen   +4 more
openalex   +1 more source