ArticleMolecules (Basel, Switzerland)2019
Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Marine bioactive peptides as potential therapeutic agents for wound healing - a review.Annals of medicine · 2025Review
- Marine Bioactive Peptides: Anti-Photoaging Mechanisms and Potential Skin Protective Effects.Current issues in molecular biology · 2024Review
- Marine Toxins as Pharmaceutical Treasure Troves: A Focus on Saxitoxin Derivatives from a Computational Point of View.Molecules (Basel, Switzerland) · 2024Article
- Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Exploring marine toxins: comparative analysis of chemical reactivity properties and potential for drug discovery.Frontiers in chemistry · 2023Article
- Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19.Journal of molecular modeling · 2022Article
- Anticholinesterase activity ofFrontiers in pharmacology · 2022Article
- Chemical Reactivity and Optical and Pharmacokinetics Studies of 14 Multikinase Inhibitors and Their Docking Interactions Toward ACK1 for Precision Oncology.Frontiers in chemistry · 2022Article
- Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy.Molecules (Basel, Switzerland) · 2021Article
- Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT-Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides.ChemistryOpen · 2021Article
- Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics-quantum and molecular mechanical approaches.Journal of molecular modeling · 2021Article
- In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach.Frontiers in chemistry · 2021Article
- Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived FromFrontiers in chemistry · 2021Article
- Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology.Marine drugs · 2020Article
- Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A-H.Molecules (Basel, Switzerland) · 2020Article
- Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs.Molecules (Basel, Switzerland) · 2019Article
- Computational Approaches for Drug Discovery.Molecules (Basel, Switzerland) · 2019Article
- CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides.Molecules (Basel, Switzerland) · 2019Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions between these peptides and their protein-type biological receptors. It can be concluded that the CRT approximation to the global and local chemical reactivity, based on the descriptors, can provide interesting information for the consideration of both molecules as potential therapeutic drugs. This is complemented by a study on Advanced Glycation Endproduct (AGE) inhibition, by comparison with the usual molecular systems considered for the task, as a re-purposing study. Finally, the bioactivity scores for Soblidotin and Tasidotin are predicted through an empirical procedure, based on comparison with molecular structures with well-known pharmacological properties.
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Registered trials
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