AI Article Synopsis
- Acetylcholinesterase (AChE) is a key target for Alzheimer's disease treatment, and inhibiting it could help prevent the disease.
- A machine-learning model, along with molecular docking and dynamics, was used to identify potential AChE inhibitors from the MedChemExpress database.
- Two specific compounds, with PubChem IDs 130467298 and 132020434, were found to effectively inhibit AChE according to the simulations and ML predictions.*
Article Abstract
Acetylcholinesterase (AChE) is one of the most successful targets for the treatment of Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the machine-learning (ML) model, molecular docking, and molecular dynamics calculations were employed to characterize the potential inhibitors for AChE from MedChemExpress (MCE) database. The trained ML model was initially employed for estimating the inhibitory of MCE compounds. Atomistic simulations including molecular docking and molecular dynamics simulations were then used to confirm ML outcomes. In particular, the physical insights into the ligand binding to AChE were clarified over the calculations. Two compounds, PubChem ID of 130467298 and 132020434, were indicated that they can inhibit AChE.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.jmgm.2024.108906 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Safety profile of sacituzumab govitecan in patients with breast cancer: A systematic review and meta-analysis.
Breast
November 2024
Department of Breast Oncology, H. Lee Moffitt Cancer Center and Research Institute, Tampa, FL, USA. Electronic address:
Background: Sacituzumab Govitecan (SG), a first-in-class anti-trophoblast cell surface antigen-2-directed antibody-drug conjugate (ADC), has shown clinically meaningful improvement in outcomes of patients with breast cancer (BC). However, it has also been accompanied by significant toxicity. Thus, we conducted a systematic review and meta-analysis to evaluate the safety and tolerability of SG in this patient population.
View Article and Find Full Text PDFIntroduction magnifying chromoendoscopy (MCE) and Endoscopic ultrasonograpty (EUS) are often used as diagnostic tools to estimate the depth of invasion in early colorectal cancers (CRCs). The aim of this study was to compare MCE with EUS in distinguishing between slight submucosal invasion (invasion depth <1000μm) and massively submucosal invasion in patients with early CRCs, since slight submucosal invasion is currently considered as an indication for endoscopic resection and submucosal cancer with massively submucosal invasion should be surgically treated due to an increased risk of lymph node metastasis. Methods For this meta-analysis, relevant studies were identified from PubMed, Embase and the Cochrane Library databases between the time of the establishment and April 2023.
View Article and Find Full Text PDFEstimating AChE inhibitors from MCE database by machine learning and atomistic calculations.
J Mol Graph Model
January 2025
Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City, Viet Nam; Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Viet Nam. Electronic address:
Article Synopsis
- Acetylcholinesterase (AChE) is a key target for Alzheimer's disease treatment, and inhibiting it could help prevent the disease.
- A machine-learning model, along with molecular docking and dynamics, was used to identify potential AChE inhibitors from the MedChemExpress database.
- Two specific compounds, with PubChem IDs 130467298 and 132020434, were found to effectively inhibit AChE according to the simulations and ML predictions.*
Biomarkers and Novel Therapies of Diabetic Neuropathy: An Updated Review.
Curr Pharm Biotechnol
September 2024
Department of Pharmacy, PSIT-Pranveer Singh Institute of Technology (Pharmacy), NH-19, Bhauti Road, Kanpur, UP-209305, India.
Diabetic neuropathy is a persistent consequence of the biochemical condition known as diabetes mellitus. As of now, the identification and management of diabetic neuropathy continue to be problematic due to problems related to the safety and efficacy of existing therapies. This study examines biomarkers, molecular and cellular events associated with the advancement of diabetic neuropathy, as well as the existing pharmacological and non-pharmacological treatments employed.
View Article and Find Full Text PDFClinical manifestations, healthcare resource utilization, and costs among patients with long-chain fatty acid oxidation disorders: a retrospective claims database analysis.
Curr Med Res Opin
November 2024
Ultragenyx Pharmaceutical Inc, Novato, CA, USA.
Objective: Long-chain fatty acid oxidation disorders (LC-FAOD) are a group of rare genetic inborn errors of metabolism. Clinical manifestations may result in frequent healthcare visits, hospitalizations, and early death. This retrospective cohort study assessed manifestations, healthcare resource use (HRU), direct medical costs, and the impact of COVID-19 on HRU among patients with LC-FAOD.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!