ArticleMarine drugs2018
Chemical Reactivity Properties, p
Article in Marine drugs, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
18 citing papers in PubMed.
- 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
- Talarolide A and Talaropeptides A-D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT.Molecules (Basel, Switzerland) · 2023Article
- Chemical Reactivity and Optical and Pharmacokinetics Studies of 14 Multikinase Inhibitors and Their Docking Interactions Toward ACK1 for Precision Oncology.Frontiers in chemistry · 2022Article
- Anticholinesterase activity ofFrontiers in pharmacology · 2022Article
- Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT-Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides.ChemistryOpen · 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
- Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3Molecules (Basel, Switzerland) · 2020Article
- KID Procedure Applied on the [(PYACS omega · 2020Article
- 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
- Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study.Journal of molecular modeling · 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 Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides.ACS omega · 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
- Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide.BMC research notes · 2019Article
- Marine-Derived Natural Compounds for the Treatment of Parkinson's Disease.Marine drugs · 2019Review
- Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin.Molecules (Basel, Switzerland) · 2019Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A⁻H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor Δ f ( r ) , respectively. Additionally, the p K a values for the different peptides are predicted with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases. Finally, the bioactivity scores for the Mirabamides A⁻H are predicted through different methodologies.
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Registered trials
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