The properties of the bioactive solids are primarily dependent on the various types of noncovalent interactions such as hydrogen, halogen, chalcogen, pnictogen, tetrel, triel, π-stacking, cation-π and anion-π and lone pair-π interactions. Among various non-covalent interactions, hydrogen bonds and π-stacking interactions are well recognized in structural chemistry, biology and crystal engineering. The other mentioned interactions play an essential role in synthesis, catalysis, drug design and materials science, crystal engineering, etc., either alone or in combination with multiple types of noncovalent interactions. However, these have not been extensively studied or focused. Therefore, studying these non-covalent interactions and their functional and structural roles are important and will aid in designing novel compounds with desired properties.
For the rational design of bioactive compounds, it is essential that we have systematic investigations that shed light into the roles of noncovalent interactions towards crystal packing features and energetics of interactions. This proposed issue will focus on studies that have systematically investigated the noncovalent interactions in bioactive compounds through experimental and/or theoretical approaches. More specifically, this issue will focus on recent advances in using X-ray diffraction and/or theoretical approaches including density functional theory (DFT) PIXEL energy, Hirshfeld surface analysis, quantum theory of atoms in molecules etc., which give insights towards the design novel compounds.
This Research Topic serves as a common platform for experimental and theoretical modeling of potentially bioactive molecules to understand various noncovalent interactions and their roles in supramolecular self-assembly, crystal engineering, and molecular recognition.
We welcome the submission of Original Research articles, Reviews, Mini-Reviews and Perspectives on themes including, but not limited to:
• Supramolecular self-assembly mediated by non-covalent interactions in bioactive compounds
• Crystal engineering
• Theoretical modelling of bioactive molecules to study the role of noncovalent interactions
• Protein-drug/inhibitor interactions via molecular docking and molecular dynamics simulations
• Analysis of noncovalent interactions using structural databases (PDB and CSD)
The properties of the bioactive solids are primarily dependent on the various types of noncovalent interactions such as hydrogen, halogen, chalcogen, pnictogen, tetrel, triel, π-stacking, cation-π and anion-π and lone pair-π interactions. Among various non-covalent interactions, hydrogen bonds and π-stacking interactions are well recognized in structural chemistry, biology and crystal engineering. The other mentioned interactions play an essential role in synthesis, catalysis, drug design and materials science, crystal engineering, etc., either alone or in combination with multiple types of noncovalent interactions. However, these have not been extensively studied or focused. Therefore, studying these non-covalent interactions and their functional and structural roles are important and will aid in designing novel compounds with desired properties.
For the rational design of bioactive compounds, it is essential that we have systematic investigations that shed light into the roles of noncovalent interactions towards crystal packing features and energetics of interactions. This proposed issue will focus on studies that have systematically investigated the noncovalent interactions in bioactive compounds through experimental and/or theoretical approaches. More specifically, this issue will focus on recent advances in using X-ray diffraction and/or theoretical approaches including density functional theory (DFT) PIXEL energy, Hirshfeld surface analysis, quantum theory of atoms in molecules etc., which give insights towards the design novel compounds.
This Research Topic serves as a common platform for experimental and theoretical modeling of potentially bioactive molecules to understand various noncovalent interactions and their roles in supramolecular self-assembly, crystal engineering, and molecular recognition.
We welcome the submission of Original Research articles, Reviews, Mini-Reviews and Perspectives on themes including, but not limited to:
• Supramolecular self-assembly mediated by non-covalent interactions in bioactive compounds
• Crystal engineering
• Theoretical modelling of bioactive molecules to study the role of noncovalent interactions
• Protein-drug/inhibitor interactions via molecular docking and molecular dynamics simulations
• Analysis of noncovalent interactions using structural databases (PDB and CSD)