Bioactivity and Mechanistic Insights of Plant-Derived Chemical Compounds

Dear colleagues,

As Guest Editors, we are pleased to announce the creation of this Special Issue, entitled “Bioactivity and Mechanistic Insights of Plant-Derived Chemical Compounds”, which aims to highlight recent advances in the discovery, characterization, and mechanistic understanding of bioactive chemical compounds derived from plants and their relevance to human health and disease management.

Medicinal and aromatic plants represent an invaluable source of structurally diverse chemical entities with significant biological activities. Plant-derived compounds—including polyphenols, alkaloids, terpenoids, flavonoids, glycosides, and other secondary metabolites—have demonstrated promising pharmacological effects such as antioxidant, anti-inflammatory, antidiabetic, antimicrobial, anticancer, and neuroprotective activities. However, translating these bioactivities into therapeutic applications requires a deep understanding of their molecular targets, signaling pathways, pharmacokinetics, and safety profiles.

This Special Issue focuses on the mechanistic insights supporting the biological effects of plant-derived chemical compounds, integrating experimental, analytical, computational, and translational approaches. Particular emphasis is placed on studies that elucidate mechanisms of action, structure–activity relationships, synergistic effects, and interactions with biological systems at the molecular and cellular levels.

We invite the submission of original research articles and high-quality reviews from researchers in pharmacology, natural product chemistry, phytochemistry, molecular biology, toxicology, biotechnology, and related disciplines. Contributions addressing innovative methodologies and interdisciplinary perspectives are especially encouraged.

The scope of the Special Issue includes, but is not limited to:

• Isolation, identification, and structural characterization of plant-derived chemical compounds;
• Pharmacological activities and molecular mechanisms of action;
• Target identification, signaling pathways, and enzyme inhibition studies;
• In vitro, in vivo, and in silico approaches (including molecular docking and modeling);
• Bioavailability, metabolism, toxicity, and safety assessment;
• Synergistic effects and phytochemical combinations;
• Ethnopharmacological relevance and validation of traditional uses;
• Role of plant-derived compounds in chronic and metabolic diseases, cancer, and neurodegeneration;
• Advances in analytical techniques, metabolomics, and omics-based approaches;
• Translational potential and challenges in drug development from plant sources.

This Special Issue aims to provide a comprehensive platform for advancing knowledge on plant-derived chemical compounds, fostering innovation, and supporting their rational development into safe and effective therapeutic agents.

Dr. Mohammed Dalli
Guest Editor

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.