Results 161 to 170 of about 3,160,114 (308)

Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer's Disease: An In Silico Molecular Docking Simulation and ADMET Study. [PDF]

Nutrients, 2023
Jamal QMS, Khan MI, Alharbi AH, Ahmad V, Yadav BS.   +4 more
europepmc   +1 more source

Development of the Docking Dynamics Simulator

Transactions of the Society of Instrument and Control Engineers, 1992
INOUE, Masao, NAKAGAWA, Jun, ARIMA, Naomi   +2 more
openaire   +2 more sources

AHR‐Responsive Carbon Dots Orchestrate Skin Wound Healing and Colonic Mucosal Repair via Treg‐Mediated Macrophage Efferocytosis

Advanced Science, EarlyView.
Guided by pharmacophore modeling and molecular docking, aryl hydrocarbon receptor (AHR)‐responsive carbon dots were synthesized. They bind directly to AHR and expand gut‐resident regulatory T (Treg) cells. Treg‐derived C‐C motif chemokine ligand 1 (CCL1) enhances macrophage efferocytosis, creating a pro‐regenetative niche that promotes colonic mucosal ...
Zilu Zhu, Han Zhang, Shuai Lin, Wenqian Zheng, Xin Li, Xiaowei Xu, Ruili Yang   +6 more
wiley   +1 more source

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors. [PDF]

PLoS One, 2022
Owoloye AJ, Ligali FC, Enejoh OA, Musa AZ, Aina O, Idowu ET, Oyebola KM.   +6 more
europepmc   +1 more source

DLST Succinylation‐Mediated Mitochondrial Metabolic Remodeling and Cuproptosis Resistance Promote Malignant Progression of Lung Adenocarcinoma

Advanced Science, EarlyView.
The DLST K409 succinylation mediated by CPT1A promotes OXPHOS and redox homeostasis through regulating enzyme activity, thereby promoting the malignant progression of LUAD. Notably, the succinylation of DLST can enhance the cuproptosis resistance by inhibiting its lipoylation.
Xuanxuan Li, Peijun Zhou, Xingzhi Peng, Qixin Liu, Wenhui Zeng, Rui Wang, Liangfang Shen, Jinwu Peng, Qin Zhou, Lifang Yang   +9 more
wiley   +1 more source

Structural Insight into the Working Mechanism of the FAD Synthetase from the Human Pathogen Streptococcus pneumoniae: A Molecular Docking Simulation Study. [PDF]

Int J Mol Sci, 2023
Kwon S.
europepmc   +1 more source

Targeting LDHA Palmitoylation Sensitizes GBM to Chemoradiotherapy via Suppressing Palmitic Acid Induced Glycolytic Reprogramming

Advanced Science, EarlyView.
Mesenchymal GSCs preferentially uptake palmitic acid, thereby promoting ZDHHC12‐mediated LDHA palmitoylation. This modification enhances LDHA enzymatic activity, drives glycolytic reprogramming, and facilitates exosomal LDHA‐mediated TAM regulation.
Zijie Gao, Rongrong Zhao, Zheyuan Chen, Qingtong Wang, Huanyu Yang, Boyan Li, Yanhua Qi, Shulin Zhao, Jixing Zhao, Jiawei Qiu, Ziwen Pan, Zhe Han, Ruochuan Li, Huize Xia, Weijie Tang, Xing Guo, Ping Zhang, Hongyu Zhao, Xu Qian, Gang Li, Hao Xue   +20 more
wiley   +1 more source

Integrated Optimization of <i>Opuntia stricta</i> Extracts Coupled with HPLC-Based Phenolic Profiling: Linking Phytochemical Composition to Molecular Docking Simulation. [PDF]

Foods
Chaari M, Akermi S, Elhadef K, Elfalleh W, Rudayni HA, Smaoui S.   +5 more
europepmc   +1 more source

Effect of Inhibiting Butyrylcholinesterase Activity Using Fractionated Coffee Extracts Digested In Vitro in Gastrointestinal Tract: Docking Simulation and Calorimetric and Studies. [PDF]

Nutrients, 2023
Grzelczyk J, Szwajgier D, Baranowska-Wójcik E, Pérez-Sánchez H, Carmena-Bargueño M, Sosnowska B, Budryn G.   +6 more
europepmc   +1 more source

Bone Marrow Macrophage STING Signaling is a Direct Nexus Linking Marrow Adipose Expansion to NAD+ Depletion and Osteogenic Decline in Skeletal Aging

Advanced Science, EarlyView.
This study reveals that during skeletal aging, bone marrow adipocyte‐derived sDPP4 primes STING signaling in macrophages. In combination with mitochondrial DNA, this signaling activates CD38 and depletes local NAD+/NMN, thereby impairing osteogenesis.
Zhichao Li, Kuanhui Gao, Mengjie Wang, Songlin Liang, Dandan Li, Guoqing Tan, Haipeng Xue, Yujie Liu, Peng Zhang, Zhanwang Xu, Wenxiang Cheng, Yongjun Wang, Nianhu Li   +12 more
wiley   +1 more source