Results 101 to 110 of about 452,634 (352)

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking [PDF]

, 2019
Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes that separate bound and unbound states require extensive sampling that consumes significant computational resources. Here, we describe the use of interactive molecular dynamics in virtual reality (iMD-VR) as an accurate low-cost strategy for flexible protein-ligand ...
arxiv   +1 more source

(E)-3-Heteroarylidenechroman-4-ones as potent and selective monoamine oxidase-B inhibitors [PDF]

, 2016
A series of (E)-3-heteroarylidenechroman-4-ones (1a-r) was designed, synthesized and investigated in vitro for their ability to inhibit the enzymatic activity of both human monoamine oxidase (hMAO) isoforms, hMAO-A and hMAO-B.
Alcaro, Stefano, BIAVA, Mariangela, DESIDERI, Nicoletta, FIORAVANTI, Rossella, Ortuso, Francesco, PROIETTI MONACO, LUCA, Yáñez, Matilde   +6 more
core   +1 more source

Disintegration of the KITENIN/ErbB4 Functional Complex by the Flavonoid Hispidulin Suppresses Colorectal Cancer Progression

Advanced Therapeutics, EarlyView.
Hispidulin disrupts the KITENIN/ErbB4 oncogenic complex and inhibits KITENIN‐mediated AP‐1 activity, cell invasion, and aerobic glycolysis. It also suppresses the production of cancer‐associated metabolites and downregulates transcriptional regulators downstream of the KITENIN complex.
Mücahit Varlı, Songjin Oh, Eunae Kim, Barış Gökalsın, Nüzhet Cenk Sesal, Kyung Keun Kim, Man Jeong Paik, Hangun Kim   +7 more
wiley   +1 more source

Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking [PDF]

arXiv, 2023
Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable ...
arxiv  

Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study

Advanced Theory and Simulations, EarlyView.
The ΔRMSF$\Delta {\rm RMSF}$ analysis reveals significant flexibility differences between free NS3 and the NS2B/NS3 complex, with notable deviations in specific regions. Key residues driving NS2B binding are identified, and the protonation state of catalytic serine affects oxyanion hole formation.
Jurica Novak, Shivananda Kandagalla, Ramesh Sistla   +2 more
wiley   +1 more source

FUS Selectively Facilitates circRNAs Packing into Small Extracellular Vesicles within Hypoxia Neuron

Advanced Science, EarlyView.
This study aimed to unravel the role of FUS in the loading of functional circRNAs into neuronal sEVs under hypoxic conditions, which involves their aggregations in SGs and specific interaction between the FUS Zf_RanBP domain to regulate circRNA sorting in sEVs.
Jiankun Zang, Yousheng Wu, Xuanlin Su, Kaiwei Cai, Man Ke, Niu He, Huili Zhu, Zefeng Tan, Jielin Zhu, Wensheng He, Min Peng, Shiqing Zhang, Hongcheng Mai, Anding Xu, Dan Lu   +14 more
wiley   +1 more source

β‐Glucuronidase‐Expressing Lactobacillus reuteri Triggers Irinotecan Enterotoxicity Through Depleting the Regenerative Epithelial Stem/Progenitor Pool

Advanced Science, EarlyView.
XLP mitigated CPT11 mucositis by suppressing GUS‐expressing microbes, notably L. reuteri, and diminishing bacterial GUS activity, consequently reducing SN38 accumulation to protect the intestinal epithelium. This preservation of the mucosal stem cell niche enabled rapid regeneration of secretory lineages such as mucin‐producing goblet cells, which ...
Bei Yue, Ruiyang Gao, Ling Zhao, Donghui Liu, Cheng Lv, Ziyi Wang, Fangbin Ai, Beibei Zhang, Zhilun Yu, Xiaolong Geng, Hao Wang, Kang Wang, Kaixian Chen, Chenghai Liu, Zhengtao Wang, Wei Dou   +15 more
wiley   +1 more source

In silico Prediction of Mozenavir as potential drug for SARS-CoV-2 infection via Binding Multiple Drug Targets [PDF]

arXiv, 2021
Since the epidemic began in November 2019, no viable medicine against SARS-CoV-2 has been discovered. The typical medication discovery strategy requires several years of rigorous research and development as well as a significant financial commitment, which is not feasible in the face of the current epidemic.
arxiv  

DNA‐PKcs‐Driven YAP1 Phosphorylation and Nuclear Translocation: a Key Regulator of Ferroptosis in Hyperglycemia‐Induced Cardiac Dysfunction in Type 1 Diabetes

Advanced Science, EarlyView.
In the context of chronic hyperglycemia, a DDR is initiated, leading to the pathological activation of DNA‐PKcs in the diabetic heart. This activated DNA‐PKcs directly interacts with and phosphorylates YAP1 at Thr226, thereby increasing the nuclear expression of YAP1.
Junyan Wang, Xing Chang, Chun Li, Jing Gao, Zhijiang Guo, Haowen Zhuang, Lingjun Wang, Yusheng Huang, Wei Wang, Chao Li, Qingyong He   +10 more
wiley   +1 more source

Towards protein-protein docking with significant structural changes using CABS-dock [PDF]

arXiv, 2016
The protein-protein interactions (PPIs) are crucial for understanding the majority of cellular processes. PPIs play important role in gene transcription regulation, cellular signaling, molecular basis of immune response and more. Moreover, a disruption of hese mechanisms is frequently postulated as a possible cause of diseases such as Alzheimer's or ...
arxiv