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Pharmacophore-based virtual screening of the chromone derivatives as potential therapeutic for Alzheimer's disease.
J Biomol Struct Dyn
January 2025
Laboratory of Organic and Medicinal Chemistry, Department of Chemistry, Central University of Punjab, Bathinda, India.
Alzheimer's disease is one of the most complex neurological disorders and millions of people are suffering from this disease all over the world. In the past two decades acetylcholinesterase (AChE) has been the most explored pathological hallmark. The generation of potent AChE inhibitors has grown as a rapid pathological tool for the efficacious treatment of the disease.
View Article and Find Full Text PDFIn silico analysis of novel Triacontafluoropentadec-1-ene as a sustainable replacement for dodecane in fisheries microplastics: Molecular docking, dynamics simulation and pharmacophore studies of acetylcholinesterase activity.
Comput Biol Chem
January 2025
Department of Biostatistics and Bioinformatics, ICMR-National Institute for Research in Environmental Health, Bhopal, Madhya Pradesh, India. Electronic address:
Plastics play an essential role in modern fisheries and their degradation releases micro- and nano-sized plastic particles which further causes ecological and human health hazards through various environmental contamination pathways and toxicity mechanisms, which can cause respiratory problems, cancer, reproductive toxicity, endocrine disruption and neurological effects in humans. This study utilized various bioinformatics tools through multi-step computational analyses to investigate the interactions between prevalent fisheries microplastics and the key protein receptor acetylcholinesterase (AChE), which is associated with neurotoxicity, as it can interfere with nerve impulses and muscle control. Our results indicate that the binding of seven polymers within AChE's active site, with dodecane and polypropylene exhibited highest affinity with hydrogen bonding were observed through Molecular docking of different program (PyRx) and servers (CB-Dock, eDock) then the stability of AChE-dodecane and AChE-polypropylene complexes were observed through MD simulations for 100 ns.
View Article and Find Full Text PDFResveratrol-Based Carbamates as Selective Butyrylcholinesterase Inhibitors: Design, Synthesis, Computational Study and Biometal Complexation Capability.
Molecules
January 2025
Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Marulića 19, HR-10 000 Zagreb, Croatia.
Considering our previous experience in the design of new cholinesterase inhibitors, especially resveratrol analogs, in this research, the basic stilbene skeleton was used as a structural unit for new carbamates designed as potentially highly selective butyrylcholinesterase (BChE) inhibitors with excellent absorption, distribution, metabolism, excretion and toxicity ADMET properties. The inhibitory activity of newly prepared carbamates - was tested toward the enzymes acetylcholinesterase (AChE) and BChE. In the tested group of compounds, the leading inhibitors were and , which achieved excellent selective inhibitory activity for BChE with IC values of 0.
View Article and Find Full Text PDFMultipotent Effect of Clozapine on Lipopolysaccharide-Induced Acetylcholinesterase, Cyclooxygenase-2,5-Lipoxygenase, and Caspase-3: In Vivo and Molecular Modeling Studies.
Molecules
January 2025
Department of Pharmacology and Toxicology, College of Pharmacy, Qassim University, Buraydah 51452, Saudi Arabia.
Dual inhibition of cyclooxygenase-2 (COX-2) and lipoxygenase (LOX) is a recognized strategy for enhanced anti-inflammatory effects in small molecules, offering potential therapeutic benefits for individuals at risk of dementia, particularly those with neurodegenerative diseases, common cancers, and diabetes type. Alzheimer's disease (AD) is the most common cause of dementia, and the inhibition of acetylcholinesterase (AChE) is a key approach in treating AD. Meanwhile, Caspase-3 catalyzes early events in apoptosis, contributing to neurodegeneration and subsequently AD.
View Article and Find Full Text PDFNeuroprotective Potential of L. Essential Oil Against Scopolamine-Induced Memory Deficits and Oxidative Stress in a Zebrafish Model.
Biomolecules
January 2025
Department of Biology, Faculty of Biology, Alexandru Ioan Cuza University of Iasi, 700506 Iasi, Romania.
L., also known as sweet marjoram, is a plant with multiple uses, both in the culinary field and traditional medicine, because of its major antioxidant, anti-inflammatory, antimicrobial, and digestive properties. In this research, we focused on the effects of essential oil (OmEO, at concentrations of 25, 150, and 300 μL/L), evaluating chemical structure as well as its impact on cognitive performance and oxidative stress, in both naive zebrafish (), as well as in a scopolamine-induced amnesic model (SCOP, 100 μM).
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