Results 201 to 210 of about 6,028,998 (307)

Meso-Substituted Thiazole Orange for Selective Fluorescence Detection to G-Quadruplex DNA and Molecular Docking Simulation. [PDF]

ACS Omega, 2020
Guan L, Zhao J, Sun W, Deng W, Wang L.
europepmc   +1 more source

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

Advanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies. [PDF]

In Silico Pharmacol
Aminu KS, Uzairu A, Chandra A, Singh N, Abechi SE, Shallangwa GA, Umar AB.   +6 more
europepmc   +1 more source

Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation. [PDF]

J Mol Liq, 2020
El-Hoshoudy AN.
europepmc   +1 more source

Targeting the PHB2–ACSL3 Lipid‐Remodeling Axis Overcomes Cisplatin Resistance by Restoring Ferroptosis in Gastric Cancer

Advanced Science, EarlyView.
ABSTRACT Platinum‐based chemotherapy resistance remains a major obstacle in gastric cancer (GC) treatment. Through integrated transcriptomic profiling of cisplatin‐resistant xenografts and pharmacogenomic interrogation of the NCI‐60 dataset, we identified Prohibitin‐2 (PHB2) as a previously unrecognized determinant of chemoresistance.
Liang Xu, Wanying Xiang, Xinyue Wang, Yue Pan, Jing Gao, Jiezhen Yang, Yufei Wang, Zhipu Zhu, Man Tong, Lei Jin, Yan Ye   +10 more
wiley   +1 more source

Quantitative Analysis and Molecular Docking Simulation of Flavonols from Eruca sativa Mill. and Their Effect on Skin Barrier Function. [PDF]

Curr Issues Mol Biol
Park J, Choi W, Kim J, Kim HW, Lee JY, Lee J, Kim B.   +6 more
europepmc   +1 more source

A Microenvironment‐Adaptive Scaffold Rejuvenates Peripheral Nerve Regeneration During Aging Via Dual Modulation of Ferroptotic Stimuli in Schwann Cells

Advanced Science, EarlyView.
(i) Aging impairs peripheral nerve regeneration via its dual ferroptosis‐mediated pathologies in senescent schwann cells. (ii) The composite nerve conduit is a symbiosis niche integrating microenvironment‐responsive nanoparticles (Ga‐PTAs) and maxillofacial‐derived mesenchymal stem cells (Mmscs).
Ning Zhan, Lixin Tian, Lianjie Peng, Jingyu Zhang, Lining Lin, Xiaoting Zhang, Yaxian Luo, Zhichao Liu, Xinhua Yao, Mouyuan Sun, Yong He, Mengfei Yu, Huiming Wang   +12 more
wiley   +1 more source

Versatile properties of Opuntia ficus-indica (L.) Mill. flowers: In vitro exploration of antioxidant, antimicrobial, and anticancer activities, network pharmacology analysis, and In-silico molecular docking simulation. [PDF]

PLoS One
Mwaheb MA, Reda NM, El-Wetidy MS, Sheded AH, Al-Otibi F, Al-Hamoud GA, Said MA, Aidy EA.   +7 more
europepmc   +1 more source

Repurposing FDA‐Approved Drugs to Inhibit Fungal PPTases for Broad‐Spectrum Synergy

Advanced Science, EarlyView.
Fungal secondary metabolites serve as crucial virulence effectors; however, the potential of their biosynthetic pathways as antifungal targets remains inadequately comprehended. Repurposed FDA‐approved drugs inhibit fungal PPTase (essential for secondary metabolism) in vivo.
Zili Song, Can Zhao, Qiaoling Wang, Hongjiao Zhang, Xiao Liu, Linqi Wang, Michael Bromley, Wen‐Bing Yin   +7 more
wiley   +1 more source

Corynoxine Inhibits Tumor Growth via Targeting NQO1 and Modulating the PTPA–NQO1/PP2A Switch to Activate PP2A

Advanced Science, EarlyView.
Corynoxine exerts potent broad‐spectrum anticancer activity by directly targeting NQO1. This interaction dissociates the oncogenic NQO1‐PTPA complex, releasing PTPA to robustly activate the tumor suppressor PP2A. Consequently, downstream Raf/MEK/ERK and PI3K/AKT signaling pathways are suppressed, downregulating c‐Myc and driving tumor regression ...
Guoqing Hou, Li Lin, Mengjie Xia, Ruohan Liang, Yueyue Zhang, Linna Du, Xuan Cao   +6 more
wiley   +1 more source