From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential II
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 31 January 2025 | Viewed by 18239
Special Issue Editors
Interests: medicinal chemistry; organic synthesis; analytical chemistry; mass spectrometry; NMR; natural products; molecular modeling
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; physical chemistry; catalysis; molecular design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
An intriguing aspect of chemical reactivity is undoubtedly its connection to molecular structure. In drug design, an even tougher challenge must be faced because molecular features must not only warrantee the chemical reactivity (drug action) but must also efficiently allow targeting the correct receptors in the complex biological environment (drug-likeness and selectivity). For these purposes, computer-aided modelling is nowadays considered a strong and reliable support to drive scientists’ intuition to design functional molecules. This field is intrinsically multidisciplinary, involving chemical and medicinal chemistry effort as well as biochemical, biological, and biomedical research.
This Special Issue is proposed as a continuing contribution in the field, following the successful first edition, due to the submission requests we are still receiving.
The leitmotiv of the manuscripts we are collecting remains a better understanding of the chemistry principles that rule the diseases at the molecular level, as well as the possible mechanisms for restoring the physiological equilibrium.
In this Special Issue, we intend to collect contributions (reviews and original research articles) dealing with successful stories of drug improvement or design by classic protocols, by quantum mechanical mechanistic investigation, or by hybrid approaches such as QM/MM or QM/ML (machine learning). Lastly, we also aim to receive works in which the drug design has been performed without computer help but in the lab with the help of chemical intuition and... serendipity! The common aspect that we stress is the recognition of chemical molecular motifs which are the key aspects for the drug potential. Topics of interest include, but are not limited to, the following:
- Antioxidants;
- Natural and semi-synthetic compounds;
- Natural supplements containing bioactive molecules;
- Improved bioactivity of known drugs;
- Drugs and drug-like compounds acting through multiple mechanisms of action.
Dr. Giovanni Ribaudo
Prof. Dr. Laura Orian
Guest Editors
Manuscript Submission Information
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Keywords
- antioxidants
- organic molecules
- analytical chemistry
- computer-aided drug design
- drug discovery
- molecular dynamics (MD)
- quantum mechanics (QM) calculations
- reaction mechanisms
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