ArticleMarine drugs2020
Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology.
Article in Marine drugs, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
What it found
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Who cites it
22 citing papers in PubMed, 41 citations in OpenAlex.
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis.BMC chemistry · 2025Article
- Effect of "magic chlorine" in drug discovery: anRSC advances · 2023Article
- Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Preliminary Evaluation ofACS omega · 2023Article
- Exploring marine toxins: comparative analysis of chemical reactivity properties and potential for drug discovery.Frontiers in chemistry · 2023Article
- Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target.Scientific reports · 2022Article
- In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes.Molecules (Basel, Switzerland) · 2022Article
- Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Antiviral Peptides (AVPs) of Marine Origin as Propitious Therapeutic Drug Candidates for the Treatment of Human Viruses.Molecules (Basel, Switzerland) · 2022Review
- Article
- Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A-G Family of Marine Natural Drugs.Marine drugs · 2022Article
- Article
- 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
- 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
- An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides.Journal of molecular modeling · 2021Article
- Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation.Molecules (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This work presents the results of a computational study of the chemical reactivity and bioactivity properties of the members of the theopapuamides A-D family of marine peptides by making use of our proposed methodology named Computational Peptidology (CP) that has been successfully considered in previous studies of this kind of molecular system. CP allows for the determination of the global and local descriptors that come from Conceptual Density Functional Theory (CDFT) that can give an idea about the chemical reactivity properties of the marine natural products under study, which are expected to be related to their bioactivity. At the same time, the validity of the procedure based on the adoption of the KID (Koopmans In DFT) technique, as well as the MN12SX/Def2TZVP/H
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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.