Results 101 to 110 of about 69,829 (264)

SuFEx‐Enabled Reprogramming of Flavonoids for Selective α‐Glucosidase Covalent Inhibition

Advanced Science, EarlyView.
Selective inhibition of intestinal α‐glucosidase remains limited by poor enzyme specificity and off‐target metabolic effects. Here, SuFEx click chemistry is used to reprogram natural flavonoids into covalent inhibitors with enhanced α‐glucosidase selectivity and controlled reactivity. This strategy enables effective regulation of carbohydrate digestion
Fengyu Guo, Liwei Zhang, Minlong Wang, Yanjin Du, Tianyu Zhang, Hao Chen, Jiazeng Sun, Yang Yu, Zude He, Jie An, Xiaoxu Zhang, Weilin Lin, Fazheng Ren, Pengjie Wang, Ping Liu   +14 more
wiley   +1 more source

Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand–protein docking predictability

Biophysics and Physicobiology
Computerized molecular docking methodologies are pivotal in in-silico screening, a crucial facet of modern drug design. ChooseLD, a docking simulation software, combines structure- and ligand-based drug design methods with empirical scoring.
Akihiro Masuda, Daichi Sadato, Mitsuo Iwadate   +2 more
doaj   +1 more source

Intramolecular Interactions between Folded and Disordered Regions Shape Ubiquilin Structure and Function

Advanced Science, EarlyView.
Ubiquilin (UBQLN), like many other human proteins, contains both well‐folded and disordered regions. Here, we show that intramolecular interactions between disordered regions and folded domains modulate between open and closed topologies of UBQLN proteins, altering their structure and function.
Jessica K. Niblo, Nirbhik Acharya, Maxwell B. Watkins, Carlos A. Castañeda, Shahar Sukenik   +4 more
wiley   +1 more source

Identification of potential dipeptidyl peptidase IV inhibitors from the ConMedNP library by virtual screening, and molecular dynamics methods

Heliyon
In this study, we screened novel dipeptidyl peptidase IV (DPP4) inhibitors from the ConMedNP library consisting of 3507 molecules. Interestingly, molecular docking, ADMET, and the anti-diabetic activity predictions suggest that three molecules, namely ...
Hans Merlin Tsahnang Fofack, Maraf Mbah Bake, Simon Petry, Baruch A. Ateba, Pascal Amoa Onguéné, Haydar Mohammad-Salim, Fidele Ntie-Kang, Luc Meva'a Mbaze, Serhii Vakal, Cyril A Kenfack   +9 more
doaj   +1 more source

Tanshinone-I for the treatment of uterine fibroids: Molecular docking, simulation, and density functional theory investigations. [PDF]

Saudi Pharm J, 2023
Tiwari A, Tiwari V, Sharma A, Singh D, Singh Rawat M, Virmani T, Virmani R, Kumar G, Kumar M, Alhalmi A, Noman OM, Mothana RA, Alali M.   +12 more
europepmc   +1 more source

Leonurine Ameliorates Doxorubicin‐Induced Cardiotoxicity via STING/NF‐κB/NLRP3 Inflammasome Signaling Pathway

Advanced Science, EarlyView.
ABSTRACT Doxorubicin‐induced cardiomyopathy (DIC) remains a dose‐limiting clinical challenge. This study reveals that cardiac vascular endothelial cells (CVECs) act as initial sensors of doxorubicin cardiotoxicity: circulating doxorubicin activates the cGAS‑STING pathway in CVECs, triggering NLRP3 inflammasome‑mediated pyroptosis and release of ...
Wang Jun, Chen Xiaoyang, Xu Jianglin, Yang Zhi, Tao Meijiao, He Jiale, Zhao Jiangfeng, Hei Xuanding, Xu Xuegong, Wang Wei, Li Chun   +10 more
wiley   +1 more source

Integrative network pharmacology, molecular docking, and dynamic simulation analysis of a polyherbal formulation for potential therapeutic impact on prostate cancer

Heliyon
Background: Prostate cancer (PCa) remains a significant health concern globally, prompting a continual search for novel therapeutic strategies. In this study, we employed a comprehensive approach combining network pharmacology, molecular docking and ...
Ansari Vikhar Danish Ahmad, Syed Ayaz Ali, Qazi Yasar, Nikhil S. Sakle, Mohd Mukhtar Khan   +4 more
doaj   +1 more source

CCT2 Promotes Prostate Cancer Progression Through EIF3F‐Dependent Stabilization of FASN

Advanced Science, EarlyView.
ABSTRACT Prostate cancer (PCa) is increasingly recognized to be driven by dysregulated lipid metabolism. Although fatty acid synthase (FASN) is highly expressed in PCa, the mechanisms governing FASN protein stability and its functional integration into oncogenic lipid metabolism remain poorly defined.
Shun Xu, Yifan Zhang, Haolin Li, Shengyu Zhao, Xiaoran Dai, Qili Xu, Mintian Fei, Chun Li, Zhihui Zou, Baojun Wang, Li Zhang, Hui Wang, Ligang Zhang, Chaozhao Liang   +13 more
wiley   +1 more source

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

PDIA6–SCD1 Axis Rewires Lipid Metabolism to Drive Gastric Cancer Progression

Advanced Science, EarlyView.
Protein disulfide isomerase A6 (PDIA6) is identified as an oncogenic driver in gastric cancer. PDIA6 directly binds and stabilizes SCD1 by limiting its ubiquitin–proteasome‐mediated degradation, thereby sustaining monounsaturated fatty acid (MUFA)‐enriched lipid homeostasis and lipid metabolic reprogramming.
Zhen Tian, Yifan Cheng, Jiajie Zhou, Ruiqi Li, Shuai Zhao, Ben Li, Zijie Xu, Mengli Zi, Yayan Fu, Chenkai Zhang, Qiannan Sun, Shantanu Baral, Sen Wang, Daorong Wang   +13 more
wiley   +1 more source