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Recent Advances in Natural Drug Discovery and Development – Is It a New Wave of Medicine?

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 16408

Special Issue Editor

Prof. Dr. Hang Fai (Henry) Kwok

E-Mail Website
Guest Editor
Institute of Translational Medicine, Faculty of Health Sciences, University of Macau, Avenida da Univesidade, Taipa, Macau, China
Interests: novel therapeutic antibodies development; venom-based peptide & natural biomolecule prototype drugs development; cancer biomarkers & immunotherapy markers discovery for prognostic and therapeutic validation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Research on drug discovery requires the development of robust and viable lead molecules, which progress from a screening hit to a drug candidate through structural elucidation and identification. Thus, natural drug discovery and development is a complicated and arduous task for discovering new leads. It includes intensive experimental research on identifying bioactive compounds, for example proteins/peptides, flavonoids, carotenoids, and alkaloids from crude plant extracts or venoms/toxins for isolation, characterization, and pharmacological investigation. Although it is a challenging process, natural products have been used as a source of therapeutic agents in the last few decades and have shown beneficial uses, especially in the treatment of chronic diseases.

This Special Issue of Molecules will focus on the most recent advances in research related to natural drug discovery and development in the following areas:

  • the biosynthetic potential of organisms that produce natural products;
  • molecular diversity and screening of new leads with the specific techniques of molecular pharmacology;
  • AI-based and structure-based drug design and optimization;
  • synthetic chemistry;
  • animal models of disease.

Both research (in particular) and review articles proposing novelties or overviews, respectively, are welcome.

Prof. Dr. Hang Fai (Henry) Kwok
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 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. Molecules is an international peer-reviewed open access semimonthly 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.

Keywords

  • natural products
  • interactive chemistry and pharmacology
  • biosynthesis and chemical synthesis
  • screening and target identification

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Published Papers (3 papers)

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Research

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21 pages, 4972 KiB  
Article
Defining the Role of Isoeugenol from Ocimum tenuiflorum against Diabetes Mellitus-Linked Alzheimer’s Disease through Network Pharmacology and Computational Methods
by Reshma Mary Martiz, Shashank M. Patil, Mohammed Abdulaziz, Ahmed Babalghith, Mahmoud Al-Areefi, Mohammed Al-Ghorbani, Jayanthi Mallappa Kumar, Ashwini Prasad, Nagendra Prasad Mysore Nagalingaswamy and Ramith Ramu
Molecules 2022, 27(8), 2398; https://doi.org/10.3390/molecules27082398 - 7 Apr 2022
Cited by 53 | Viewed by 4160
Abstract
The present study involves the integrated network pharmacology and phytoinformatics-based investigation of phytocompounds from Ocimum tenuiflorum against diabetes mellitus-linked Alzheimer’s disease. It aims to investigate the mechanism of the Ocimum tenuiflorum phytocompounds in the amelioration of diabetes mellitus-linked Alzheimer’s disease through network pharmacology, [...] Read more.
The present study involves the integrated network pharmacology and phytoinformatics-based investigation of phytocompounds from Ocimum tenuiflorum against diabetes mellitus-linked Alzheimer’s disease. It aims to investigate the mechanism of the Ocimum tenuiflorum phytocompounds in the amelioration of diabetes mellitus-linked Alzheimer’s disease through network pharmacology, druglikeness and pharmacokinetics, molecular docking simulations, GO analysis, molecular dynamics simulations, and binding free energy analyses. A total of 14 predicted genes of the 26 orally bioactive compounds were identified. Among these 14 genes, GAPDH and AKT1 were the most significant. The network analysis revealed the AGE-RAGE signaling pathway to be a prominent pathway linked to GAPDH with 50.53% probability. Upon the molecular docking simulation with GAPDH, isoeugenol was found to possess the most significant binding affinity (−6.0 kcal/mol). The molecular dynamics simulation and binding free energy calculation results also predicted that isoeugenol forms a stable protein–ligand complex with GAPDH, where the phytocompound is predicted to chiefly use van der Waal’s binding energy (−159.277 kj/mol). On the basis of these results, it can be concluded that isoeugenol from Ocimum tenuiflorum could be taken for further in vitro and in vivo analysis, targeting GAPDH inhibition for the amelioration of diabetes mellitus-linked Alzheimer’s disease. Full article
(This article belongs to the Special Issue Recent Advances in Natural Drug Discovery and Development – Is It a New Wave of Medicine?)
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23 pages, 16846 KiB  
Article
Elucidation of the Metabolite Profile of Yucca gigantea and Assessment of Its Cytotoxic, Antimicrobial, and Anti-Inflammatory Activities
by Nashwah G. M. Attallah, Suzy A. El-Sherbeni, Aya H. El-Kadem, Engy Elekhnawy, Thanaa A. El-Masry, Elshaymaa I. Elmongy, Najla Altwaijry and Walaa A. Negm
Molecules 2022, 27(4), 1329; https://doi.org/10.3390/molecules27041329 - 16 Feb 2022
Cited by 42 | Viewed by 3604
Abstract
The acute inflammation process is explained by numerous hypotheses, including oxidative stress, enzyme stimulation, and the generation of pro-inflammatory cytokines. The anti-inflammatory activity of Yucca gigantea methanol extract (YGME) against carrageenan-induced acute inflammation and possible underlying mechanisms was investigated. The phytochemical profile, cytotoxic, [...] Read more.
The acute inflammation process is explained by numerous hypotheses, including oxidative stress, enzyme stimulation, and the generation of pro-inflammatory cytokines. The anti-inflammatory activity of Yucca gigantea methanol extract (YGME) against carrageenan-induced acute inflammation and possible underlying mechanisms was investigated. The phytochemical profile, cytotoxic, and antimicrobial activities were also explored. LC-MS/MS was utilized to investigate the chemical composition of YGME, and 29 compounds were tentatively identified. In addition, the isolation of luteolin-7-O-β-d-glucoside, apigenin-7-O-β-d-glucoside, and kaempferol-3-O-α-l-rhamnoside was performed for the first time from the studied plant. Inflammation was induced by subcutaneous injection of 100 μL of 1% carrageenan sodium. Rats were treated orally with YGME 100, 200 mg/kg, celecoxib (50 mg/kg), and saline, respectively, one hour before carrageenan injection. The average volume of paws edema and weight were measured at several time intervals. Levels of NO, GSH, TNF-α, PGE-2, serum IL-1β, IL-6 were measured. In additionally, COX-2 immunostaining and histopathological examination of paw tissue were performed. YGME displayed a potent anti-inflammatory influence by reducing paws edema, PGE-2, TNF-α, NO production, serum IL-6, IL-1β, and COX-2 immunostaining. Furthermore, it replenished the diminished paw GSH contents and improved the histopathological findings. The best cytotoxic effect of YGME was against human melanoma cell line (A365) and osteosarcoma cell line (MG-63). Moreover, the antimicrobial potential of the extract was evaluated against bacterial and fungal isolates. It showed potent activity against Gram-negative, Gram-positive, and fungal Candida albicans isolates. The promoting multiple effects of YGME could be beneficial in the treatment of different ailments based on its anti-inflammatory, antimicrobial, and cytotoxic effects. Full article
(This article belongs to the Special Issue Recent Advances in Natural Drug Discovery and Development – Is It a New Wave of Medicine?)
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Review

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18 pages, 876 KiB  
Review
From Traditional Ethnopharmacology to Modern Natural Drug Discovery: A Methodology Discussion and Specific Examples
by Stergios Pirintsos, Athanasios Panagiotopoulos, Michalis Bariotakis, Vangelis Daskalakis, Christos Lionis, George Sourvinos, Ioannis Karakasiliotis, Marilena Kampa and Elias Castanas
Molecules 2022, 27(13), 4060; https://doi.org/10.3390/molecules27134060 - 24 Jun 2022
Cited by 49 | Viewed by 7640
Abstract
Ethnopharmacology, through the description of the beneficial effects of plants, has provided an early framework for the therapeutic use of natural compounds. Natural products, either in their native form or after crude extraction of their active ingredients, have long been used by different [...] Read more.
Ethnopharmacology, through the description of the beneficial effects of plants, has provided an early framework for the therapeutic use of natural compounds. Natural products, either in their native form or after crude extraction of their active ingredients, have long been used by different populations and explored as invaluable sources for drug design. The transition from traditional ethnopharmacology to drug discovery has followed a straightforward path, assisted by the evolution of isolation and characterization methods, the increase in computational power, and the development of specific chemoinformatic methods. The deriving extensive exploitation of the natural product chemical space has led to the discovery of novel compounds with pharmaceutical properties, although this was not followed by an analogous increase in novel drugs. In this work, we discuss the evolution of ideas and methods, from traditional ethnopharmacology to in silico drug discovery, applied to natural products. We point out that, in the past, the starting point was the plant itself, identified by sustained ethnopharmacological research, with the active compound deriving after extensive analysis and testing. In contrast, in recent years, the active substance has been pinpointed by computational methods (in silico docking and molecular dynamics, network pharmacology), followed by the identification of the plant(s) containing the active ingredient, identified by existing or putative ethnopharmacological information. We further stress the potential pitfalls of recent in silico methods and discuss the absolute need for in vitro and in vivo validation as an absolute requirement. Finally, we present our contribution to natural products’ drug discovery by discussing specific examples, applying the whole continuum of this rapidly evolving field. In detail, we report the isolation of novel antiviral compounds, based on natural products active against influenza and SARS-CoV-2 and novel substances active on a specific GPCR, OXER1. Full article
(This article belongs to the Special Issue Recent Advances in Natural Drug Discovery and Development – Is It a New Wave of Medicine?)
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