ArticleJournal of biomolecular structure & dynamics2018
Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer's disease.
Article in Journal of biomolecular structure & dynamics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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Who cites it
31 citing papers in PubMed, 82 citations in OpenAlex.
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- Streptomyces koyangensis L-asparaginase: computational prediction of dual-mechanism BCL-2 interaction in acute lymphoblastic leukemia.Scientific reports · 2026Article
- Efficacy of phytochemicals derived from Artocarpus heterophyllus (Jackfruit) as inhibitors against NS2B/NS3 protease of dengue virus: an in-silico investigation.Scientific reports · 2026Article
- GPU-Accelerated Virtual Screening and Molecular Dynamics Simulations for Identification of Novel DPP‑4 Inhibitors.ACS omega · 2026Article
- Integrative molecular simulations reveal NeuroAid II mechanisms in ischemic stroke through network pharmacology, molecular dynamics, and pharmacophore modeling.Scientific reports · 2026Article
- Virtual screening and molecular dynamics studies of antivenom using flavonoid compounds derived from Andrographis echioides.Scientific reports · 2025Article
- Integrated machine learning, molecular dynamics, and DFT-based approach to elucidate the inhibitory effect of Ciprofloxacin analogues against fluoroquinolone-resistant Salmonella Typhi.Archives of microbiology · 2025Article
- Identification of Therapeutic Potential of Hydroxychavicol Against Alzheimer's Disease: An Integrated Network Pharmacology, Molecular Docking, and Dynamic Simulation Study.Journal of aging research · 2025Article
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- Phytochemical Analysis, In Vitro Biological Activities, and Computer-Aided Analysis ofMolecules (Basel, Switzerland) · 2023Article
- Multitarget Potential of Phytochemicals from Traditional Medicinal Tree,Molecules (Basel, Switzerland) · 2023Article
- Computational investigation of natural compounds as potential main protease (MComputers in biology and medicine · 2022Article
- The regulatory role of AP-2β in monoaminergic neurotransmitter systems: insights on its signalling pathway, linked disorders and theragnostic potential.Cell & bioscience · 2022Review
- Folate Related Pathway Gene Analysis Reveals a Novel Metabolic Variant Associated with Alzheimer's Disease with a Change in Metabolic Profile.Metabolites · 2022Article
- Pharmacogenetics of Donepezil and Memantine in Healthy Subjects.Journal of personalized medicine · 2022Article
- In Silico Molecular Docking Analysis of Karanjin against Alzheimer's and Parkinson's Diseases as a Potential Natural Lead Molecule for New Drug Design, Development and Therapy.Molecules (Basel, Switzerland) · 2022Article
- An Insight into the Structural Requirements and Pharmacophore Identification of Carbonic Anhydrase Inhibitors to Combat Oxidative Stress at High Altitudes: An In-Silico Approach.Current issues in molecular biology · 2022Article
- Methylxanthines as Potential Inhibitor of SARS-CoV-2: an In Silico Approach.Current pharmacology reports · 2022Review
Corrections and comments
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Authors and funding
7 authors at 5 institutions in 3 countries.
Funding
Abstract
Alzheimer's disease (AD) is one of the most significant neurodegenerative disorders and its symptoms mostly appear in aged people. Catechol-o-methyltransferase (COMT) is one of the known target enzymes responsible for AD. With the use of 23 known inhibitors of COMT, a query has been generated and validated by screening against the database of 1500 decoys to obtain the GH score and enrichment value. The crucial features of the known inhibitors were evaluated by the online ZINC Pharmer to identify new leads from a ZINC database. Five hundred hits were retrieved from ZINC Pharmer and by ADMET (absorption, distribution, metabolism, excretion, and toxicity) filtering by using FAF-Drug-3 and 36 molecules were considered for molecular docking. From the COMT inhibitors, opicapone, fenoldopam, and quercetin were selected, while ZINC63625100_413 ZINC39411941_412, ZINC63234426_254, ZINC63637968_451, and ZINC64019452_303 were chosen for the molecular dynamics simulation analysis having high binding affinity and structural recognition. This study identified the potential COMT inhibitors through pharmacophore-based inhibitor screening leading to a more complete understanding of molecular-level interactions.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.