Results 111 to 120 of about 6,028,998 (307)

Efficient Incorporation of Protein Flexibility and Dynamics into Molecular Docking Simulations [PDF]

Biochemistry, 2011
Flexibility and dynamics are protein characteristics that are essential for the process of molecular recognition. Conformational changes in the protein that are coupled to ligand binding are described by the biophysical models of induced fit and conformational selection.
openaire   +2 more sources

PEAR1 Promotes Glucose Metabolism Reprogramming in Sepsis‐Associated Acute Lung Injury via AARS1‐Mediated HIF‐1α Lactylation

Advanced Science, EarlyView.
This study revealed that a PEAR1/HIF‐1α/ glycolysis/lactate/H3K18la positive feedback loop in PMVECs that drives the development of S‐ALI. Mechanistically, PEAR1 mediates the binding of HIF‐1α to AARS1, leading to the lactylation of HIF‐1α, the primary lactylation site of which is K172.
Shuai Li, Zongqing Lu, Pu Fang, Qingqing Pang, Xianghui Wu, Bo Wang, Min Liang, Jingjing Pan, Haobo Kong, Haijian Cai, Juanjuan Li, Jiaying Kang, Dongsheng Wang, Dunling Xia, Mengmeng Xu, Qinghai You   +15 more
wiley   +1 more source

Molecular Dynamics Analysis of Potent inhibitors of M2 Proton Channel against H1N1 Swine Influenza Virus

, 2012
[[abstract]]The recent H1N1 (swine) influenza pandemic highlighted the urgent need of having effective anti‐viral strategies. In addition to neuraminidase inhibitors, there is another class of anti-viral drug known as M2 inhibitors that were, in the past,
蔡輔仁;Tsai, Fuu-Jen;陳語謙;Chen, Calvin Yu-Chian
core  

Disrupting Helicobacter pylori Iron Homeostasis With Bismuth Nanodrug‐Mediated Nutritional Trap for Targeted Gastric Infection Therapy

Advanced Science, EarlyView.
A “nutritional trap” strategy centered on disrupting bacterial iron homeostasis is proposed. The synthesized Bi‐TP@FU (TBF) can target Helicobacter pylori, interfere with the bacterial iron uptake and utilization processes to disrupt its iron homeostasis, induce bacterial death, and meanwhile preserve the balance of the intestinal flora.
Tianye Fang, Jinzhe Tong, Feng Feng, Cong Liu, Chang Shu, Jiaying Zhu, Shibo Zhang, Shuyue Deng, Wanchao Zuo, Yuhan Song, Jun Yang, Yanmin Ju, Yingying Xing, Jianjun Dai   +13 more
wiley   +1 more source

Optimal control and guidance of homing and docking tasks using an autonomous underwater vehicle

, 2007
In this paper, the simulation results of a control and guidance strategy for homing and docking tasks using an autonomousunderwater vehicle are presented.
Jantapremjit, Pakpong, Wilson, P. A.
core   +1 more source

Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses.

PLoS ONE
Viral diseases pose a serious global health threat due to their rapid transmission and widespread impact. The RNA-dependent RNA polymerase (RdRp) participates in the synthesis, transcription, and replication of viral RNA in host.
Muhammad Azeem, Ghulam Mustafa, Sibtain Ahmed, Amna Mushtaq, Muhammad Arshad, Muhammad Usama, Muhammad Farooq   +6 more
doaj   +1 more source

Revolutionising Agricultural Sustainability: New ‘Furrow Tillage’ can Mitigate Short‐Term Soil‐to‐Atmosphere CO2 Flux and Promote Soil‐Plant‐Microbe Health

Advanced Science, EarlyView.
Furrow tillage resolves the conventional‐vs.‐no‐tillage trade‐off by simultaneously cutting CO2 efflux to 2.0–3.0 g C m−2 d−1 and unlocking high nutrient availability for the rice rhizosphere. This scalable agronomic solution strengthens soil health, enhances plant physiology, reshapes microbial metabolism, and shifts paddy systems toward a net ...
Arnab Majumdar, Munish Kumar Upadhyay, Argha Ghosh, Rakesh Biswas, Ioly Kotta Loizou, Martin Buck, Mark Tibbett, Biswajit Giri, Debojyoti Moulick, Manoj Kumar Jaiswal, Tarit Roychowdhury   +10 more
wiley   +1 more source

QRICH1 Disrupts Endoplasmic Reticulum Homeostasis and Amplifies NF‐κB Signaling in Periodontal Ligament Stem Cells to Exacerbate Diabetic Periodontitis

Advanced Science, EarlyView.
QRICH1 has been established as a key factor contributing to impaired osteogenic potential and accelerated apoptosis of PDLSCs in diabetic periodontitis. QRICH1 not only significantly enhances UPR‐associated apoptotic signaling but also amplifies NF‐κB‐mediated inflammatory responses. Its inhibition restores osteogenic capacity and reduces alveolar bone
Han Li, Xiaoyu Yang, He Wang, Yunchun Kuang, Yiyao Hu, Houxuan Li, Shuhong Li, Deping Zeng, Jie Li, Jinlin Song   +9 more
wiley   +1 more source

Targeted Degradation of Picornaviral 3C Protease via PROTACs Confers High Barrier to Viral Resistance and Broad‐Spectrum Antiviral Activity

Advanced Science, EarlyView.
This study reports D34 as the first PROTAC degrader that targets the 3C protease of picornaviruses. D34 effectively degrades EV71 3C protease via the ubiquitin‐proteasome pathway. More importantly, D34 exhibits a high resistance barrier and shows broad‐spectrum antiviral activity against multiple picornaviruses, highlighting its potential as a novel ...
Weilong Deng, Junyu Chen, Yingyue Pang, Yuanyuan Zhang, Siqian Chen, Guoliang You, Xiaoman Tian, Zhongxin Xu, Jing Wang, Luqing Shang   +9 more
wiley   +1 more source

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

BMC Chemistry
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI.
P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed   +7 more
doaj   +1 more source