In Silico Activity Profiling of Natural Products

Dear Colleagues,

Natural products are well recognized sources of bioactive compounds and they have been studied to find lead structures for years. In recent years, the interest towards compounds of natural origin has increased tremendously due to their growing use as pharmaceuticals and herbal drugs, components of dietary supplements, and cosmetics. Advances in biotechnology have added new impetus to this trend, thus requiring a more extensive evaluation of the pharmacological properties of bioactive compounds of natural origin.

In parallel, computer-aided or in silico methods constitute an integral part of any modern drug research project addressing all aspects of drug action. The role of the in silico models is indisputable for both, directing the rational design of new bioactive molecules and explaining experimental results, thus interacting with and complementing effectively the “wet” experiments on an equal basis. Simultaneously, in silico methods are also developing rapidly, making use of new and more sophisticated artificial intelligence techniques and simulation methods, and more powerful computational facilities.  

In this Special Issue of Molecules, we invite the scientific community to submit original research contributions, short communications or review articles that report on the most recent achievements in the development and application of in silico approaches with a special focus on the investigation of natural products. Our aim is to allow the colleagues that work in this field to present their most advanced and reliable findings as well as prospective results. The studies can address pharmacokinetic and pharmacodynamic aspects of the bioactive compound making use of a broad arsenal of in silico approaches such as ligand- and structure-based methods, molecular dynamics simulations, as well as their combination. The incorporation of experimental means of verification of theoretical studies in submitted manuscripts will be considered as a plus.

Dr. Ilza Pajeva
Dr. Mattia Mori
Guest Editors

Manuscript Submission Information

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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.