Results 141 to 150 of about 109,425 (326)

Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation

, 2021
Jignesh Prajapati, R. B. Patel, Dweipayan Goswami, Meenu Saraf, Rakesh Rawal   +4 more
openalex   +2 more sources

Microglial Fkbp5 Impairs Post‐Stroke Vascular Integrity and Regeneration by Promoting Yap1‐Mediated Glycolysis and Oxidative Phosphorylation

Advanced Science, EarlyView.
A post‐stroke perivascular niche of microglia characterized by low expression of M2 markers and elevated glycolysis, oxidative phosphorylation (OXPHOS), and phagocytic activity is identified, which is termed stroke‐activated vascular‐associated microglia (stroke‐VAM).
Yanan Li, Yanmei Qiu, Yunlei Yang, Yanhao Wei, Haokun Peng, Longhai Zeng, Pengcheng Li, Rentang Bi, Bo Hu   +8 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

Retracted: Comparative molecular docking and molecular‐dynamic simulation of wild‐type‐ and mutant carboxylesterase with BTA‐hydrolase for enhanced binding to plastic

, 2021
Fatana Lameh, Abdul Qadeer Baseer, Abubakar Garba Ashiru   +2 more
openalex   +1 more source

Folic Acid‐Modified Ginger‐Derived Exosome‐Like Nanoparticles Co‐Delivering Sunitinib Suppress Renal Cell Carcinoma via PI3K‐Akt Pathway Inhibition, P‐gp Downregulation, and Macrophage Reprogramming

Advanced Science, EarlyView.
FPD‐GELNs co‐deliver Su and bioactive components. This active‐passive dual‐targeting strategy suppresses the progression of RCC through the following mechanisms: 1) inhibition of the PI3K‐Akt signaling pathway; 2) downregulation of ABCB1/P‐gp to enhance the chemosensitivity of RCC to Su; and 3) reprogramming of macrophages toward M1 polarization and ...
Haoyu Xu, Daixing Hu, Shixue Liu, Lei Yang, Junwu Li, Yuanyuan Bai, Guozhi Zhao, Wei Tang, Li Jiang   +8 more
wiley   +1 more source

Structural Insight into the Working Mechanism of the FAD Synthetase from the Human Pathogen Streptococcus pneumoniae: A Molecular Docking Simulation Study. [PDF]

Int J Mol Sci, 2023
Kwon S.
europepmc   +1 more source

Dipiperazine‐Phenyl Derivatives Based on Convergent Molecular Platforms Can Reverse Multidrug Resistance in Gram‐Negative Bacteria by Inhibiting Efflux and Permeabilizing Cell Membranes

Advanced Science, EarlyView.
By integrating a convergent molecular platform strategy, this study designed a novel dual‐target C5 to combat multidrug‐resistant Gram‐negative bacteria. C5 synergistically enhances antibiotic efficacy by inhibiting efflux pumps and increasing bacterial membrane permeability.
Jiale Dong, Ting Guo, Yi Huang, Yangchun Ma, Weijin Chen, Jie Xue, Jun Jiang, Enhui Dong, Yue Kong, Hang Ding, Wenlong Zhang, Shutao Ma   +11 more
wiley   +1 more source

Corrigendum to "Tanshinone-I for the treatment of uterine fibroids: Molecular docking, simulation, and density functional theory investigations" [Saudi Pharm. J. 31(6) (2023) 1061-1067]. [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

Simulating molecular docking with haptics

, 2015
Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process.
openaire   +1 more source

A Dynamic Gate Enables Regioselective Hydroxylation of Free Arginine by a Non‐Canonical Heme Enzyme

Advanced Science, EarlyView.
The YqcI/YcgG enzyme AglA employs a unique “sandwich” fold and a dynamic gating mechanism to selectively hydroxylate AMPn‐Arg at Nε. Site‐directed mutations reprogram regioselectivity or enable activity on free arginine by altering hydrogen‐bond networks, precisely positioning substrates.
Yuan Sun, Chao Dou, Weizhu Yan, Pengpeng Chen, Lu Zhang, Dan Zhou, Yanhui Zheng, Zhaolin Long, Shoujie Li, Xiaoqing Xu, Qiuxia Huang, Xiaofeng Zhu, Wei Cheng   +12 more
wiley   +1 more source