Natural Products: Nature’s Blueprint for Drug Design and Metabolism Enhancement

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Pharmacology and Drug Metabolism".

Deadline for manuscript submissions: 31 May 2024 | Viewed by 1178

Special Issue Editors

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Guest Editor
Group of Product and Process Design, Department of Chemical and Food Engi-neering, Universidad de los Andes, Bogotá 111711, Colombia
Interests: drug design; systems biology; metabolomics

E-Mail Website
Guest Editor
Department of Chemical Engineering, Virginia Tech (Virginia Polytechnic Institute and State University), Blacksburg, VA 24061, USA
Interests: machine learning; molecular modeling; optimization

Special Issue Information

Dear colleagues,

We are excited to introduce the special edition Natural Products: Nature’s Blueprint for Drug Design and Metabolism Enhancement.


The primary focus of this Special Issue is to explore the exceptional potential of natural products in drug design and metabolism. Natural products sourced from a wide array of biological origins, such as plants, marine life, and microorganisms, are renowned for their intricate chemical structures and medicinal properties. Our goal is to highlight the distinctiveness of these natural compounds compared to traditional synthetic drugs, emphasizing the wealth of structural diversity they offer for drug discovery and metabolism enhancement.


This Special Issue encompasses contributions on various facets of the field, including, but not limited to:

Natural Product Discovery: investigations into the isolation, characterization, and structural analysis of bioactive natural compounds.

Computational Approaches: innovative computational methodologies for predicting, optimizing, and designing drugs based on natural products.

Metabolism and Pharmacokinetics: in-depth examinations of the mechanisms governing the metabolism and pharmacokinetics of natural product-derived pharmaceuticals.

Success Stories: case studies and real-world examples showcasing successful drug development endeavors utilizing natural product inspiration.

Ethnopharmacology: insights from traditional medicine and ethnopharmacological research, emphasizing the cultural significance of natural products.

We encourage contributions that elucidate the synergy between natural products and contemporary drug discovery methodologies, encompassing fields such as medicinal chemistry, pharmacology, pharmacokinetics, machine learning, pharmacophore, and high-throughput screening.

Dr. Andres Fernando Gonzalez Barrios
Prof. Dr. Luke E. K. Achenie
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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 100 words) can be sent to the Editorial Office for announcement on this website.

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. Metabolites is an international peer-reviewed open access monthly 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.


  • natural products
  • drug design
  • plant metabolism

Published Papers (1 paper)

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35 pages, 7572 KiB  
A Study of the Synergistic Effects of Essential Oils from Origanum compactum and Origanum elongatum with Commercial Antibiotics against Highly Prioritized Multidrug-Resistant Bacteria for the World Health Organization
by Aziz Drioiche, Soukayna Baammi, Khalid Zibouh, Omkulthom Al Kamaly, Anwar M. Alnakhli, Firdaous Remok, Soukaina Saidi, Rachid Amaiach, Fadoua El Makhoukhi, Abdelhakim Elomri and Touriya Zair
Metabolites 2024, 14(4), 210; - 7 Apr 2024
Viewed by 787
The irrational use of antibiotics has favored the emergence of resistant bacteria, posing a serious threat to global health. To counteract antibiotic resistance, this research seeks to identify novel antimicrobials derived from essential oils that operate through several mechanisms. It aims to evaluate [...] Read more.
The irrational use of antibiotics has favored the emergence of resistant bacteria, posing a serious threat to global health. To counteract antibiotic resistance, this research seeks to identify novel antimicrobials derived from essential oils that operate through several mechanisms. It aims to evaluate the quality and composition of essential oils from Origanum compactum and Origanum elongatum; test their antimicrobial activity against various strains; explore their synergies with commercial antibiotics; predict the efficacy, toxicity, and stability of compounds; and understand their molecular interactions through docking and dynamic simulations. The essential oils were extracted via hydrodistillation from the flowering tops of oregano in the Middle Atlas Mountains in Morocco. Gas chromatography combined with mass spectrometry (GC-MS) was used to examine their composition. Nine common antibiotics were chosen and tested alone or in combination with essential oils to discover synergistic effects against clinically important and resistant bacterial strains. A comprehensive in silico study was conducted, involving molecular docking and molecular dynamics simulations (MD). O. elongatum oil includes borneol (8.58%), p-cymene (42.56%), thymol (28.43%), and carvacrol (30.89%), whereas O. compactum oil is mostly composed of γ-terpinene (22.89%), p-cymene (15.84%), thymol (10.21%), and (E)-caryophyllene (3.63%). With O. compactum proving to be the most potent, these essential oils showed antibacterial action against both Gram-positive and Gram-negative bacteria. Certain antibiotics, including ciprofloxacin, ceftriaxone, amoxicillin, and ampicillin, have been shown to elicit synergistic effects. To fight resistant bacteria, the essential oils of O. compactum and O. elongatum, particularly those high in thymol and (E)-caryophyllene, seem promising when combined with antibiotics. These synergistic effects could result from their ability to target the same bacterial proteins or facilitate access to target sites, as suggested by molecular docking simulations. Molecular dynamics simulations validated the stability of the examined protein–ligand complexes, emphasizing the propensity of substances like thymol and (E)-caryophyllene for particular target proteins, opening the door to potentially effective new therapeutic approaches against pathogens resistant to multiple drugs. Full article
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