Investigation of Compounds of Natural Origin Using Computational Approaches

Dear Colleagues,

Plants, bacteria, fungi, marine organisms, and insects are sources of compounds with biological activity widely investigated by researchers from different areas. Currently, drugs in clinical use or that are in the clinical testing phase have natural origins or were developed using some molecule of natural origin as a source of inspiration. Although there are several strategies and methodologies used for drug discovery, natural product chemistry, and computer-aided drug design have proven to be successful approaches for the selection of promising compounds. This Special Issue aims at a joint innovative approach to experimental and computational research on compounds of natural origin. Contributions to this Special Issue, both in the form of original research or review articles, may include all aspects related to natural products and molecular modeling approaches, such as: extraction of compounds of natural origin, bioprospection, evaluation of biological activity, investigation of the mechanism of interaction of compounds using experimental methods and/or molecular modeling approaches, in silico optimization of compounds of natural origin, virtual screening using a database of molecules of natural origin, evaluation of ADMTox properties of fixed compounds or those present in essential oil.

Dr. Mozaniel Santana de Oliveira
Dr. Eloisa Helena De Aguiar Andrade
Jorddy Cruz
Guest Editors

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