ArticleMolecules (Basel, Switzerland)2023
Marine-Derived Compounds as Potential Inhibitors of Hsp90 for Anticancer and Antimicrobial Drug Development: A Comprehensive In Silico Study.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 24 citations in OpenAlex.
- Integrated Molecular Docking and Molecular Dynamics Approaches Reveal Potential Antimicrobial Metabolites from Echinoderms,Biology · 2026Article
- Identification of potent inhibitors of potential VEGFR2: a graph neural network-based virtual screening andJournal of enzyme inhibition and medicinal chemistry · 2025Article
- In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy.Current issues in molecular biology · 2025Article
- Combination Strategies with HSP90 Inhibitors in Cancer Therapy: Mechanisms, Challenges, and Future Perspectives.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Marine-Derived Compounds: A New Horizon in Cancer, Renal, and Metabolic Disease Therapeutics.Marine drugs · 2025Review
- Article
- Virtual screening of potential inhibitors against catechol-o-methyltransferase (COMT) for temporomandibular joint disorders.Journal of orthodontic science · 2025Article
- An Integrated Computational Approach to Identify Potent HIV-1 Protease Inhibitors from Marine Sources.Combinatorial chemistry & high throughput screening · 2025Article
- Exploring the Antiviral Potential ofPharmaceuticals (Basel, Switzerland) · 2024Article
- Searching for Hub Genes of Quince-Basil Co-Administration Against Atherosclerosis Using Bioinformatics Analysis and Experimental Validation.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Article
- Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics-Poisson-Boltzmann Surface Area Calculations.Molecules (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
6 authors at 5 institutions in 4 countries.
Funding
Abstract
Marine compounds constitute a diverse and invaluable resource for the discovery of bioactive substances with promising applications in the pharmaceutical development of anti-inflammatory and antibacterial agents. In this study, a comprehensive methodology was employed, encompassing pharmacophore modeling, virtual screening, in silico ADMET assessment (encompassing aspects of absorption, distribution, metabolism, excretion, and toxicity), and molecular dynamics simulations. These methods were applied to identify new inhibitors targeting the Hsp90 protein (heat shock protein 90), commencing with a diverse assembly of compounds sourced from marine origins. During the virtual screening phase, an extensive exploration was conducted on a dataset comprising 31,488 compounds sourced from the CMNPD database, characterized by a wide array of molecular structures. The principal objective was the development of structure-based pharmacophore models, a valuable approach when the pool of known ligands is limited. The pharmacophore model DDRRR was successfully constructed within the active sites of the Hsp90 crystal structure. Subsequent docking studies led to the identification of six compounds (CMNPD
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Registered trials
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