ArticlePharmaceuticals (Basel, Switzerland)2021
High-Throughput Screening and Molecular Dynamics Simulation of Natural Product-like Compounds against Alzheimer's Disease through Multitarget Approach.
Article in Pharmaceuticals (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Multi-Target Neuroprotective Compound Exhibits EAAT2-Modulating and Alzheimer's Pathology-Attenuating Effects in In Vitro and In Vivo Models.ACS chemical neuroscience · 2026Article
- Deciphering Pharmacological Targets of Plumbagin in Cisplatin-resistant Ovarian Cancer Model usingCurrent pharmaceutical design · 2026Article
- Virtual screening of drugs against multiple targets of Alzheimer's disease.Journal of Alzheimer's disease : JAD · 2025Article
- Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development.Biological cybernetics · 2025Review
- Therapeutic Potential of products derived from Pluchea lanceolata for Alzheimer's Disease Treatment.Journal of molecular neuroscience : MN · 2025Article
- Polyphenols and Alzheimer's Disease: A Review on Molecular and Therapeutic Insights With In Silico Support.Food science & nutrition · 2025Review
- Computational insights and experimental breakthroughs in identifying next-generation acetylcholinesterase inhibitors.Scientific reports · 2025Article
- Application of Network Pharmacology in the Treatment of Neurodegenerative Diseases with Traditional Chinese Medicine.Planta medica · 2025Review
- Forecasting the Pharmacological Mechanisms ofBiology · 2024Article
- Investigation of phytochemicals isolated from selected Saudi medicinal plants as natural inhibitors of SARS CoV-2 main protease: In vitroSaudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2024Article
- Virtual Screening, Toxicity Evaluation and Pharmacokinetics of Erythrina Alkaloids as Acetylcholinesterase Inhibitor Candidates from Natural Products.Advances and applications in bioinformatics and chemistry : AABC · 2024Article
- Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders.Biomolecules · 2023Article
- Antioxidant, LC-MS Analysis, and Cholinesterase Inhibitory Potentials ofBiomolecules · 2023Article
- Multitargeted Virtual Screening and Molecular Simulation of Natural Product-like Compounds against GSK3β, NMDA-Receptor, and BACE-1 for the Management of Alzheimer's Disease.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Biomarker Quantification, Spectroscopic, and Molecular Docking Studies of the Active Compounds Isolated from the Edible PlantPharmaceuticals (Basel, Switzerland) · 2023Article
- An Overview of 1,2,3-triazole-Containing Hybrids and Their Potential Anticholinesterase Activities.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Identification and Validation of Novel Biomarkers and Potential Targeted Drugs in Cholangiocarcinoma: Bioinformatics, Virtual Screening, and Biological Evaluation.Journal of microbiology and biotechnology · 2022Article
- In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia.Scientific reports · 2022Article
- Identification of a Potential Inhibitor (MCULE-8777613195-0-12) of New Delhi Metallo-β-Lactamase-1 (NDM-1) Using In Silico and In Vitro Approaches.Molecules (Basel, Switzerland) · 2022Article
- Homology Modelling, Molecular Docking and Molecular Dynamics Simulation Studies of CALMH1 against Secondary Metabolites ofBrain sciences · 2022Article
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Authors and funding
10 authors.
Funding
Abstract
Alzheimer's disease (AD) is a progressive neurological disorder that affects 50 million people. Despite this, only two classes of medication have been approved by the FDA. Therefore, we have planned to develop therapeutics by multitarget approach. We have explored the library of 2029 natural product-like compounds for their multi-targeting potential against AD by inhibiting AChE, BChE (cholinergic pathway) MAO-A, and MOA-B (oxidative stress pathway) through in silico high-throughput screening and molecular dynamics simulation. Based on the binding energy of these target enzymes, approximately 189 compounds exhibited a score of less than -10 kcal/mol against all targets. However, none of the control inhibitors exhibited a binding affinity of less than -10 kcal/mol. Among these, the top 10 hits of compounds against all four targets were selected for ADME-T analysis. As a result, only F0850-4777 exhibited an acceptable range of physicochemical properties, drug-likeness, pharmacokinetics, and suitability for BBB permeation with high GI-A and non-toxic effects. The molecular dynamics study confirmed that F0850-4777 remained inside the binding cavity of targets in a stable conformation throughout the simulation and Prime-MM/GBSA study revealed that van der Waals' energy (ΔG
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