ArticleAnnals of medicine2021
Concatenation of molecular docking and molecular simulation of BACE-1, γ-secretase targeted ligands: in pursuit of Alzheimer's treatment.
Article in Annals of medicine, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
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- Investigating the binding potential of the Melissa officinalis oil against Alzheimer's targets by molecular docking and in vitro evaluations.Scientific reports · 2025Article
- Synthesis and Neurobehavioral Evaluation of a Potent Multitargeted Inhibitor for the Treatment of Alzheimer's Disease.Molecular neurobiology · 2025Article
- Auto-branch multi-task learning for simultaneous prediction of multiple correlated traits associated with Alzheimer's disease.Frontiers in genetics · 2025Article
- Molecular Modeling Insights on the Pharmaceuticals and Hypotheses of Alzheimer's Disease.Current medicinal chemistry · 2025Review
- SepM mutation in Streptococcus mutans clinical isolates and related function analysis.BMC oral health · 2024Article
- Network pharmacology combined with molecular docking and experimental verification to elucidate the effect of flavan-3-ols and aromatic resin on anxiety.Scientific reports · 2024Article
- Molecular dynamics simulations to explore the binding mode between the amyloid-β protein precursor (APP) and adaptor protein Mint2.Scientific reports · 2024Article
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- Lead Identification ThroughCentral nervous system agents in medicinal chemistry · 2024Article
- Association of mTOR Pathway and Conformational Alterations in C-Reactive Protein in Neurodegenerative Diseases and Infections.Cellular and molecular neurobiology · 2023Review
- Isolation, Identification, and Antibacterial Properties of Prodigiosin, a Bioactive Product Produced by a NewAntibiotics (Basel, Switzerland) · 2023Article
- Combined Donepezil with Astaxanthin via Nanostructured Lipid Carriers Effective Delivery to Brain for Alzheimer's Disease in Rat Model.International journal of nanomedicine · 2023Article
- Anxiolytic effect of YangshenDingzhi granules: Integrated network pharmacology and hippocampal metabolomics.Frontiers in pharmacology · 2022Article
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- Repurposing food molecules as a potential BACE1 inhibitor for Alzheimer's disease.Frontiers in aging neuroscience · 2022Article
- Identification of Potential Poly (ADP-Ribose) Polymerase-1 Inhibitors Derived fromEvidence-based complementary and alternative medicine : eCAM · 2022Article
- Elucidating Antiangiogenic Potential ofEvidence-based complementary and alternative medicine : eCAM · 2022Article
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9 authors.
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Abstract
introductionAlzheimer's disease (AD), the most predominant cause of dementia, has evolved tremendously with an escalating frequency, mainly affecting the elderly population. An effective means of delaying, preventing, or treating AD is yet to be achieved. The failure rate of dementia drug trials has been relatively higher than in other disease-related clinical trials. Hence, multi-targeted therapeutic approaches are gaining attention in pharmacological developments.
aimsAs an extension of our earlier reports, we have performed docking and molecular dynamic (MD) simulation studies for the same 13 potential ligands against beta-site APP cleaving enzyme 1 (BACE-1) and γ-secretase as a therapeutic target for AD. The
resultsThe computational screening revealed that the docking energy values for each of the ligands against both the target enzymes were in the range of -7.0 to -10.1 kcal/mol. Among the 13 ligands, 8 (55E, 6Z2, 6Z5, BRW, F1B, GVP, IQ6, and X37) showed binding energies of ≤-8 kcal/mol against BACE-1 and γ-secretase. For the selected enzyme targets, BACE-1 and γ-secretase, 6Z5 displayed the lowest binding energy of -10.1 and -9.8 kcal/mol, respectively. The MD simulation study confirmed the stability of BACE-6Z5 and γ-secretase-6Z5 complexes and highlighted the formation of a stable complex between 6Z5 and target enzymes.
conclusionThe virtual screening, molecular docking, and molecular dynamics simulation studies revealed the potential of these multi-enzyme targeted ligands. Among the studied ligands, 6Z5 seems to have the best binding potential and forms a stable complex with BACE-1 and γ-secretase. We recommend the synthesis of 6Z5 for future
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