Results 211 to 220 of about 109,425 (326)

3P-130 Molecular dynamics simulation for the docking process of myosin against an actin filament(Molecular motor,The 47th Annual Meeting of the Biophysical Society of Japan)

, 2009
Tadashi Masuda
openalex   +2 more sources

Synthesis and antimicrobial bioassays of 1,3,4-thiadiazole sulfone derivatives containing amide moiety: A study based on molecular dynamics (MD) simulations, MM/GBSA, and molecular docking

, 2021
Liyun Yang, Qin Liu, Hongwu Liu, Dan Chen, Huahui Li, Zhuo Chen, Weiming Xu   +6 more
openalex   +1 more source

Targeting the GPX4–FUNDC1 Interaction with Magnesium Lithospermate B Attenuates Sepsis‐Associated Lung Injury

Advanced Science, EarlyView.
The diagram depicts the endothelial‐protective mechanism of magnesium lithospermate B (MLB) in sepsis‐associated lung injury. MLB binds GPX4 at Gly79, disrupts its interaction with FUNDC1, prevents mitophagy‐mediated GPX4 degradation, restores mitophagic flux, reduces ROS, and limits ferroptosis.
Zhixi Li, Chang Liu, Zhaoxue Ma, Dongyou Zheng, Renkai Wang, Yongjing Yu, Guangmin Chen, Chenglong Li, Yue Bu, Hang Cao, Bing Zhang   +10 more
wiley   +1 more source

In silico binding role of flavonoids as SARS-CoV-2 main protease (M^pro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS). [PDF]

Data Brief
Eema M, Avupati VR.
europepmc   +1 more source

Molecular Docking Simulation Studies of Curcumin and Its Derivatives as Cyclin-Dependent Kinase 2 Inhibitors. [PDF]

Turk J Pharm Sci, 2020
Sumirtanurdin R, Sungkar S, Hisprastin Y, Sidharta KD, Nurhikmah DD.   +4 more
europepmc   +1 more source

Computational design, docking, and molecular dynamics simulation study of RNA helicase inhibitors of dengue virus

Alka Rani, Abhishek Gupta, BN Nagpal
openalex   +1 more source

Pharmacological mechanisms of probenecid for SARS-CoV-2 and RSV co-infection: findings of system pharmacology, molecular docking, molecular dynamics simulation, and structure–activity relationship [PDF]

Junbin Hong, Zhendong Guo, Xiaomei Huang, Peng Wu, Xinying Chen, Xiaoyi Liu, H. J. Yang, Yanni Lai   +7 more
openalex   +1 more source

Alternative Pathway for Methyl Supply through the Coupling of SHMT1 and PEMT to Maintain Astrocytic Homeostasis in Parkinson's Disease

Advanced Science, EarlyView.
In Parkinson's disease, SHMT1 downregulation disrupts its interaction with PEMT in astrocytes, reducing SAM levels. This leads to H3K4me1 hypomethylation and decreased Slc1a2/Glul expression, ultimately exacerbating neuroexcitotoxicity and dopaminergic neuron loss.
Yue‐Han Chen, Rong‐Xin Zhu, Nuo‐Xi Zhang, Ting‐Ting Sun, Xi‐Wei Zhang, Yu‐Jie Zhao, Ben‐Yu He, Hang Yao, Ren‐Hong Du, Lei Cao, Wen‐Bin Zhang, Wei‐Guo Liu, Yun Cai, Cong Wang, Gang Hu, Yao Wei, Yang Liu, Ming Lu   +17 more
wiley   +1 more source

Enantioselective synthesis, characterization, molecular docking simulation and ADMET profiling of α-alkylated carbonyl compounds as antimicrobial agents. [PDF]

Sci Rep
Noser AA, Ezzat M, Mahmoud SG, Selim AI, Salem MM.   +4 more
europepmc   +1 more source

Meso-Substituted Thiazole Orange for Selective Fluorescence Detection to G-Quadruplex DNA and Molecular Docking Simulation. [PDF]

ACS Omega, 2020
Guan L, Zhao J, Sun W, Deng W, Wang L.
europepmc   +1 more source