Results 131 to 140 of about 6,028,998 (307)

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

Explore on screening COX-2 inhibitors from the essential oil of Solanum lyratum Thunb. By molecular docking and molecular dynamics simulation

Heliyon
This study aimed to investigate Solanum lyratum Thunb. with respect to the potential ingredients with anti-inflammatory activity from its essential oil by silico study. To this regard, the essential oil of Solanum lyratum Thunb.
Hanyang Xiao, Yan Gui, Xianfei Li, Wen Dai, Chuanhua Feng, Gang Li, Jiangnan Luo   +6 more
doaj   +1 more source

Ahcy Acts as an Effector of Hnf4a‐Driven Super‐Enhancer Activation to Alleviate MASLD During Intermittent Fasting

Advanced Science, EarlyView.
Our study identifies an Hnf4a‐driven super‐enhancer of hepatic Ahcy that mediates the protective effects of intermittent fasting against MASLD. Disruption of the Ahcy super‐enhancer reduces Ahcy expression and exacerbates lipid accumulation. This pathway prevents aberrant promoter hypermethylation by maintaining the SAM/SAH balance, as exemplified by ...
Huafeng Chen, Shilin Zhang, Xiaojie Deng, Wenqiang Xie, Fen Xu, Jie Shen, Hua Liang   +6 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

Hypomethylation of GNA15 Promotes Pancreatic Ductal Adenocarcinoma Progression and Macrophage M2 Polarization via STAT3‐CXCL8 Axis

Advanced Science, EarlyView.
A schematic model summarizing GNA15's mechanism in mediating macrophage M2 polarization and Gemcitabine resistance. ABSTRACT The complexity of pancreatic ductal adenocarcinoma (PDAC) progression, coupled with the lack of effective immunotherapy, underscores the imperative to deepen our understanding of its mechanisms and identify suitable immune ...
Weihui Guo, Zhenyuan Qian, Lei Wang, Weilang Xu, Yuxin Weng, Kai Jiang, Zaiyuan Ye, Ji Xu, Guangyuan Song   +8 more
wiley   +1 more source

Molecular Docking: Shifting Paradigms in Drug Discovery

, 2019
Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating ...
Giulio Rastelli, Luca Pinzi
core   +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

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

Innovative Test Strip‐Based Colorimetric Sensors Integrated With Affinity Chromatography: Acetylcholinesterase Inhibitor Screening Breakthrough in Lycium Barbarum Leaves

Advanced Science, EarlyView.
Schematic diagrams illustrating the breakthrough in the screening of AChE inhibitors from LBL, and the research process of the pharmacodynamics of the NCP are presented. ABSTRACT Current Alzheimer's drugs exhibit limited effectiveness, highlighting the necessity for multi‐target treatments.
Yuping Sa, Hui Yuan, Jingui Ma, Zhigang Yang, Mei Wang, Weibiao Wang, Lingling Yang, Fen Ma, Weiman Zhang, Gidion Wilson Mening'oo, Guoning Chen, Xueqin Ma   +11 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