Results 51 to 60 of about 46,324 (245)

Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Journal of Cheminformatics, 2009
Background Molecular docking methods are commonly used for predicting binding modes and energies of ligands to proteins. For accurate complex geometry and binding energy estimation, an appropriate method for calculating partial charges is essential ...
Bikadi Zsolt, Hazai Eszter
doaj   +1 more source

Design, Synthesis, Antitumor Activity and Molecular Docking Study of Novel 5-Deazaalloxazine Analogs

Molecules, 2020
Protein tyrosine kinases (PTKs) are the most potential therapeutic targets for cancer. Herein, we present a sound rationale for synthesis of a series of novel 2-(methylthio), 2-(substituted alkylamino), 2-(heterocyclic substituted), 2-amino, 2,4-dioxo ...
Sawsan Mahmoud, Doaa Samaha, Mosaad S. Mohamed, Nageh A. Abou Taleb, Mohamed A. Elsawy, Tomohisa Nagamatsu, Hamed I. Ali   +6 more
doaj   +1 more source

Selenium Nanoparticles Selectively Target KRAS G13D to Inhibit Colorectal Cancer

Advanced Science, EarlyView.
The mechanisms of SeNPs therapy in cancer treatment, encompass three parallel actions: (1) seleno‐amino acids, key metabolites, upregulate GPX2 expression, thereby inhibiting tumor metastasis via the GPX2‐HIF1α‐VEGF signaling pathway; (2) selenite (SeO32−), an inorganic metabolite, forms hydrogen bonds with amino acid residues 13–17 of the KRAS G13D ...
Xiaoting Liu, Chong Wu, Shiyao Song, Li Ma, Shaoqing Huang, Yuting He, Qinghai Li, Yanzhou Chang, Dan Jiang, Yong Mei, Junchao Cai, Zhenshuang Du, Tianfeng Chen, Weiling He   +13 more
wiley   +1 more source

Consensus virtual screening approaches to predict protein ligands [PDF]

, 2011
In order to exploit the advantages of receptor-based virtual screening, namely time/cost saving and specificity, it is important to rely on algorithms that predict a high number of active ligands at the top ranks of a small molecule database.
Kukol, A., Andreas Kukol
core   +1 more source

Molecular Editing Reveals a Bilobalide Chemotype that Attenuates Prolyl Endopeptidase (PREP)‐Linked Neuroinflammation

Advanced Science, EarlyView.
Molecular editing of bilobalide uncovers BB56, a PREP‐engaging chemotype with enhanced anti‐inflammatory activity in microglia. Integrated CETSA‐MS, SAR, and pathway analyses link BB56 to attenuation of p38 MAPK/NF‐κB and NLRP3‐associated inflammatory signaling, highlighting bilobalide editing as a strategy for developing neuroinflammation‐modulating ...
Chanin Sillapachaiyaporn, Wenjing Wang, Yao Qin, Lili Yan, Stephan Scheeff, Xu He, Qiong Wu, Yue Lin, Jinsai Shang, Xin Ye, Jing Liu, Kailei Sun, Chun Wai Yeung, Junzhe Huang, Zhenghui Chen, Xiaodong Liu, Yiqun Geng, Shannon Wing Ngor Au, Bonaventure Y. Ip, Ho Ko, Billy Wai‐Lung Ng   +20 more
wiley   +1 more source

Targeting GALNT7 Disrupts the TAZ O‐GalNAcylation Feedback Loop to Suppress Gallbladder Cancer Progression

Advanced Science, EarlyView.
Aberrant GALNT7‐mediated O‐GalNAcylation stabilizes TAZ to drive gallbladder cancer progression through a feed‐forward transcriptional loop. Structure‐based screening identifies Olaparib as a potent GALNT7 antagonist that disrupts this oncogenic axis, providing an immediate therapeutic strategy for this aggressive malignancy.
Peng Qiu, Ming Zhang, Yunxiang Feng, Yibo Deng, Kai Zhao, Xiangyu Li, Yun Lu, Li Tian, Tao Yang, Wei Yao, Jianming Wang, Zhengdong Deng   +11 more
wiley   +1 more source

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

Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark

, 2018
Computer-aided protein–ligand binding predictions are a valuable help in drug discovery. Protein–ligand docking programs generally consist of two main components: a scoring function and a search algorithm.
Thomas Gaillard, Gaillard, Thomas, Thomas Gaillard (1908526)   +2 more
core   +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

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

, 2016
© 2016 The Author(s). Background: Halogen bonding has recently come to play as a target for lead optimization in rational drug design. However, most docking program don\u27t account for halogen bonding in their scoring functions and are not able to ...
Schmadeke, Grant, Richard G. Posner, Koebel, Mathew R., Mathew R. Koebel, Suman Sirimulla, Posner, Richard G., Grant Schmadeke, Sirimulla, Suman   +7 more
core   +1 more source