Endemic plants correspond to the best resource in drug discovery and historically, mankind has taken advantage of plant metabolites as a fundamental part of the healing process, consuming them to treat diseases or relieve pathological conditions. Once consumed, these molecules can interact with different targets (including cell membranes), and in some cases, they can be even internalized by cells, triggering an intracellular response. Experimental and computer-aided drug design directed at biological targets is relatively well studied and widespread, whereas bioactive metabolites of plants, which can possess several properties (e.g. antimicrobial, antioxidant, and anti-inflammatory) are not so easily signaled or designed in silico. The potential therapeutic properties of these kind of metabolites makes them very attractive to be explored experimentally or computationally. Hopefully, these studies can lead to proposed synthetic analogues with increased properties that can be applied as potential treatment of degenerative diseases, ranging from Parkinson's, Alzheimer's, or amyotrophic lateral sclerosis, to Type 2 diabetes.

The objective of this Research Topic is to showcase the latest research on the interaction of these bioactive metabolites with cellular components, and encourage possible collaborations among different disciplines of research that can contribute with their expertise to this proposed subject. For this purpose, we need to understand the nature of these molecules and their possible targets, which could be associated with a biological effect with therapeutic potential for Parkinson’s, Alzheimer's disease, amyotrophic lateral sclerosis, or Type 2 diabetes. The main goal is to reveal the cellular interaction mechanisms through a multidisciplinary background, ranging from computational to chemical biology studies.

We welcome submissions of Original Research, Review, Mini-Review, and Perspective articles, on themes including, but not limited to:

• In vitro studies on the interaction of plant bioactive metabolites with cellular components
• Computational and structural studies for the structure-activity-relationship analysis of potentially bioactive metabolites
• Theoretical or experimental mechanistic studies on plant bioactive metabolites, through quantum mechanics or molecular dynamics
• Development of novel methodologies for the discovery of plant bioactive metabolites
• Characterization of chemical reactivity of plant bioactive metabolites with antioxidant and anti-inflammatory properties by means of the use of different reactivity descriptors currently available, including Molecular Orbital Theory (MOT), Conceptual Density Functional Theory (CDFT), and Quantum Theory of Atoms in Molecules (QTAIM)

The Topic Editors would like to acknowledge Dr Felipe Gabriel Gordillo, who has acted as a coordinator and has contributed to the preparation of the proposal for this Research Topic.

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