Identification mechanism of BACE1 on inhibitors probed by using multiple separate molecular dynamics simulations and comparative calculations of binding free …

Y Wang, F Yang, D Yan, Y Zeng, B Wei, J Chen, W He - Molecules, 2023 - mdpi.com
β-amyloid cleaving enzyme 1 (BACE1) is regarded as an important target of drug design
toward the treatment of Alzheimer's disease (AD). In this study, three separate molecular …

Preclinical evidence-based neuroprotective potential of silibinin

NK Singh, B Bhushan - Current Drug Research Reviews …, 2024 - benthamdirect.com
Neurodegeneration is an elucidating feature of many neuronal disorders including
Alzheimer's, disease, Parkinson's disease, and cerebral ischemia. These …

Palmatine attenuates LPS‐induced neuroinflammation through the PI3K/Akt/NF‐κB pathway

J Zeng, H Pei, H Wu, W Chen, R Du… - Journal of Biochemical …, 2024 - Wiley Online Library
To investigate the key molecular mechanisms of palmatine for the treatment of
neuroinflammation through modulation of a pathway using molecular docking, molecular …

Impact of polypyrrole units (pyr* n; n= 3, 5, 7, or 9) on the adsorption and excitation dynamics of enrofloxacin antibiotic interaction with hafnium-doped graphene/boron …

UG Chukwu, EC Agwamba, AM Al-Mohaimeed… - Materials Today …, 2024 - Elsevier
This research work focuses on investigating on influence of pyrrole units (pyr) on the
structural stability, reactivity, adsorption potential, bonding variation, and the visible-light …

Identification of potential marine bioactive compounds from brown seaweeds towards BACE1 inhibitors: molecular docking and molecular dynamics simulations …

AK Dhanabalan, S Vasudevan, D Velmurugan… - In Silico …, 2024 - Springer
The drug target protein β-secretase 1 (BACE1) is one of the promising targets in the design
of the drugs to control Alzheimer's disease (AD). Patients with neurodegenerative diseases …

Exploring the pH Sensitivity of Ion-Pair Interactions on a Self-Assembled Monolayer by Scanning Electrochemical Microscopy

N Li, X Huang, H Shao - Langmuir, 2023 - ACS Publications
Insights into the chemical essence of weak interactions on the surface of biomacromolecules
may help to regulate biological processes. In this work, the pH sensitivity of ion-pair …

Exploring Non-Covalent Interactions in Oxazolidine Derivatives: Synthesis, X-ray Diffraction, and Quantum Chemical Studies

Y El Bakri, K Saravanan, SK Mohamed… - Journal of the Indian …, 2025 - Elsevier
In this work, two oxazolidine derivatives 4 and 5 were conveniently prepared in high yields
via the reaction of pseudoephedrine 1 with the corresponding bis (methythio) yledinenitriles …