Investigation of Compounds of Natural Origin Using Computational Approaches
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".
Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 848
Special Issue Editors
Interests: engineering; food science and technology; pharmacology and drug discovery, medicinal chemistry; ethnopharmacology and ethnobotany; phytochemistry; bioactive compound extraction methods, analytical chemistry; physical chemistry; engineering, biotechnology of natural products; essential oils; aromas
Special Issues, Collections and Topics in MDPI journals
Interests: natural products; phytochemistry; extraction methods; essential oil; biological activity; pharmacology of natural products
Interests: medicinal chemistry & drug design; natural products; extraction of compounds of natural origin; new inhibitors; computer-aided drug design; structure-based virtual screening; pharmacophore modeling; molecular docking; molecular dynamics simulation
Special Issue Information
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
Manuscript Submission Information
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Keywords
- medicinal chemistry
- phytocompounds
- natural products
- extraction
- drug discovery
- drug design
- computational chemistry
- molecular target
- biological activity
- interaction mechanism
