From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential II

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

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.