The continuous population expansion is the main factor in consumption growth, which should boost food production. Meeting this demand is currently impossible without the use of agrochemicals that aim to ensure higher agricultural yields by combating pests and adverse conditions. Although chemical herbicides are the primary control tool, their repeated and inappropriate use, coupled with other factors, has resulted in the selection of resistant plants. Therefore, new model natural compounds are needed to develop control methods that are effective in managing vegetation to ensure greater productivity in the agro-industrial sector.
The goal of this Research Topic is to examine the structure identification of synthetic or natural compounds using analytical techniques, including nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), infrared (IR) spectroscopy, and not excluding the other methods. It includes theoretical calculations used as a tool to assist in the structure determination of both synthetic and natural compounds. Computational prediction of NMR spectra has emerged as a widely embraced strategy, owing to its ability to expedite the elucidation process. The utilization of computational approaches not only accelerates the analysis, but also enhances the precision of structure determination, thereby reducing the likelihood of errors associated with traditional methods. It will also illustrate the application of CADD tools, encompassing virtual screening, molecular docking, and quantitative structure-activity relationship (QSAR) modeling, to identify potential drug candidates, providing a biological evaluation to understand how these compounds interact with biological entities and assess their potential applications. It includes studies on how a compound is absorbed, distributed, metabolized, and excreted within a living organism (pharmacokinetics). In agricultural contexts, it evaluates the impact of compounds on pest or weed populations, as well as their safety for non-target organisms and the environment. This evaluation extends to the testing of fertilizers and growth regulators. Incorporating these advanced techniques and methodologies into research is essential for advancing our understanding of natural compounds, synthetic analogs, and their potential applications in various fields, including drug development, agriculture, and more.
This Research Topic focuses on the evaluation of compounds, including natural products and their analogues, with the aim of understanding their potential biological activities and applications. It aims to optimize the biological properties of natural compounds, and structural modifications can be explored to enhance the desired bioactivity while reducing potential side effects.
In this Research Topic, we invite submission of manuscripts on, but not limited to, the following:
• Methods for identification of natural bioactive compounds and their chemical structure characterization
• Computer-Aided Drug Design (CADD) Tools
• Theoretical Calculations as a tool to assist in the structure characterization
• Biological Evaluation of the characterized natural compounds
Keywords:
alkaloids, terpenes, population expansion, agrochemicals, natural compounds.
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
The continuous population expansion is the main factor in consumption growth, which should boost food production. Meeting this demand is currently impossible without the use of agrochemicals that aim to ensure higher agricultural yields by combating pests and adverse conditions. Although chemical herbicides are the primary control tool, their repeated and inappropriate use, coupled with other factors, has resulted in the selection of resistant plants. Therefore, new model natural compounds are needed to develop control methods that are effective in managing vegetation to ensure greater productivity in the agro-industrial sector.
The goal of this Research Topic is to examine the structure identification of synthetic or natural compounds using analytical techniques, including nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), infrared (IR) spectroscopy, and not excluding the other methods. It includes theoretical calculations used as a tool to assist in the structure determination of both synthetic and natural compounds. Computational prediction of NMR spectra has emerged as a widely embraced strategy, owing to its ability to expedite the elucidation process. The utilization of computational approaches not only accelerates the analysis, but also enhances the precision of structure determination, thereby reducing the likelihood of errors associated with traditional methods. It will also illustrate the application of CADD tools, encompassing virtual screening, molecular docking, and quantitative structure-activity relationship (QSAR) modeling, to identify potential drug candidates, providing a biological evaluation to understand how these compounds interact with biological entities and assess their potential applications. It includes studies on how a compound is absorbed, distributed, metabolized, and excreted within a living organism (pharmacokinetics). In agricultural contexts, it evaluates the impact of compounds on pest or weed populations, as well as their safety for non-target organisms and the environment. This evaluation extends to the testing of fertilizers and growth regulators. Incorporating these advanced techniques and methodologies into research is essential for advancing our understanding of natural compounds, synthetic analogs, and their potential applications in various fields, including drug development, agriculture, and more.
This Research Topic focuses on the evaluation of compounds, including natural products and their analogues, with the aim of understanding their potential biological activities and applications. It aims to optimize the biological properties of natural compounds, and structural modifications can be explored to enhance the desired bioactivity while reducing potential side effects.
In this Research Topic, we invite submission of manuscripts on, but not limited to, the following:
• Methods for identification of natural bioactive compounds and their chemical structure characterization
• Computer-Aided Drug Design (CADD) Tools
• Theoretical Calculations as a tool to assist in the structure characterization
• Biological Evaluation of the characterized natural compounds
Keywords:
alkaloids, terpenes, population expansion, agrochemicals, natural compounds.
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.