A chemoinformatic analysis of atoms, scaffolds and functional groups in natural products
-
Joelle Ngo Hanna
Abstract
In the quest to know why natural products (NPs) have often been considered as privileged scaffolds for drug discovery purposes, many investigations into the differences between NPs and synthetic compounds have been carried out. Several attempts to answer this question have led to the investigation of the atomic composition, scaffolds and functional groups (FGs) of NPs, in comparison with synthetic drugs analysis. This chapter briefly describes an atomic enumeration method for chemical libraries that has been applied for the analysis of NP libraries, followed by a description of the main differences between NPs of marine and terrestrial origin in terms of their general physicochemical properties, most common scaffolds and “drug-likeness” properties. The last parts of the work describe an analysis of scaffolds and FGs common in NP libraries, focusing on huge NP databases, e.g. those in the Dictionary of Natural Products (DNP), NPs from cyanobacteria and the largest chemical class of NP – terpenoids.
Acknowledgements
FNK acknowledges a return fellowship from the Alexander von Humboldt accompanied by BDB and JNH. FNK would also like to acknowledge the European Structural and Investment Funds, OP RDE-funded project ‘ChemJets’ (No. CZ.02.2.69/0.0/0.0/16_027/0008351).
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Articles in the same Issue
- Frontmatter
- Reviews
- Influence of lime (CaO) on low temperature leaching of some types of bauxite from Guinea
- Ethnobotanical survey, phytoconstituents and antibacterial investigation of Rapanea melanophloeos (L.) Mez. bark, fruit and leaf extracts
- Catalytic properties of supramolecular polymetallated porphyrins
- Lignin-based polymers
- Bio-based polyhydroxyalkanoates blends and composites
- Biodegradable poly(butylene adipate-co-terephthalate) (PBAT)
- Repurposing tires – alternate energy source?
- Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids
- Polymeric membranes for biomedical applications
- Design of locally sourced activated charcoal filter from maize cob for wastewater decontamination: an approach to fight waste with waste
- Synthesis of biologically active heterocyclic compounds from allenic and acetylenic nitriles and related compounds
- Magnetic measurement methods to probe nanoparticle–matrix interactions
- Health and exposure risk assessment of heavy metals in rainwater samples from selected locations in Rivers State, Nigeria
- Evaluation of raw, treated and effluent water quality from selected water treatment plants: a case study of Lagos Water Corporation
- A chemoinformatic analysis of atoms, scaffolds and functional groups in natural products
- Hemicyanine dyes
- Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study
- Compounds isolated from hexane fraction of Alternanthera brasiliensis show synergistic activity against methicillin resistant Staphylococcus aureus
- Internal structures and mechanical properties of magnetic gels and suspensions
- SPIONs and magnetic hybrid materials: Synthesis, toxicology and biomedical applications
- Magnetic field controlled behavior of magnetic gels studied using particle-based simulations
- The microstructure of magnetorheological materials characterized by means of computed X-ray microtomography
- Core-modified porphyrins: novel building blocks in chemistry
- Anticancer potential of indole derivatives: an update
- Novel drug design and bioinformatics: an introduction
- Multi-objective optimization of CCUS supply chains for European countries with higher carbon dioxide emissions
- Exergy analysis of an atmospheric residue desulphurization hydrotreating process for a crude oil refinery
- Development in nanomembrane-based filtration of emerging contaminants
- Supply chain optimization framework for CO2 capture, utilization, and storage in Germany
- Naturally occurring heterocyclic anticancer compounds
- Part-II- in silico drug design: application and success
- Advances in biopolymer composites and biomaterials for the removal of emerging contaminants
- Nanobiocatalysts and photocatalyst in dye degradation
- 3D tumor model – a platform for anticancer drug development
- Hydrogen production via water splitting over graphitic carbon nitride (g-C3N4 )-based photocatalysis