Structure-Based Drug Design and New Methodologies
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".
Deadline for manuscript submissions: 15 March 2026 | Viewed by 4
Special Issue Editors
Interests: drug design; supramolecular chemistry; hydrogen bond interaction
Interests: medicinal chemistry; natural products chemistry; anticancer activity; molecular docking
Special Issue Information
Dear Colleagues,
Today, the design of new drugs is primarily inspired by studying the structures and functions that result from noncovalent interactions between two or more chemical entities. These interactions include electrostatic forces such as hydrogen bonding, dipole–dipole, ion–dipole and π-π interactions, and hydrophobic effects. They are used to explore molecular recognition and the assembly of well-ordered chemical structures (supramolecular chemistry). These interactions lead to self-assembly processes in host–guest interactions and in cocrystals.
In addition to the noncovalent interactions present in pharmacological systems, this Special Issue also aims to be a window for new proteolysis targeting chimera (PROTAC) technologies, which expand therapeutic possibilities beyond conventional inhibition.
This Special Issue will contribute to the field by studying noncovalent interactions for the development of supramolecular chemistry. It will also provide a better understanding of drug behavior in biological systems, enabling us to improve therapeutic benefits.
Prof. Dr. Francisco Javier Martínez-Martínez
Dr. Lina Barragán
Dr. José Luis Madrigal
Guest Editors
Manuscript Submission Information
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Keywords
- new drugs
- noncovalent interactions
- molecular recognition
- supramolecular chemistry
- PROTAC
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