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Pharmaceuticals
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Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products
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Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Natural Products".

Deadline for manuscript submissions: closed (25 April 2025) | Viewed by 9725

Special Issue Editors

Dr. Yanhua Fan

E-Mail Website
Guest Editor
The Key Laboratory of Chemistry for Natural Products of Guizhou Province and Chinese Academy of Science, Guiyang, China
Interests: discovery of natural bioactive compounds and their analogue; structural modification of bioactive natural products; biological evaluation and mechanistic investigations of bioactive compounds
Dr. Shuzhen Mu

E-Mail Website
Guest Editor
The Key Laboratory of Chemistry for Natural Products of Guizhou Province and Chinese Academy of Science, Guiyang, China
Interests: discovery of bioactive natural product and novel natural product; new efficacy and structure-activity relationship of bioactive natural products; mechanism of bioactive natural products and their analogue

Special Issue Information

Dear Colleagues,

As an invaluable source of new drug discoveries, natural products have novel, diverse and complex structures; unique biological activities; and a novel mechanism of action. Through the statistics and collation of the drugs approved by FDA in the past 40 years, it was found that more than 45% of the drugs were derived from natural products and their derivatives, especially antibacterial, antiviral, anti-inflammatory, antioxidant and antitumor drugs. However, natural products generally have relatively low content in nature, a complex structure, relatively difficult synthesis, and certain difficulty in achieving mass production. Lead compounds or drug candidates can be obtained via the structural modification or optimization of natural products. In general, optimizing natural lead compounds into novel drugs or drug candidates not only addresses drug efficacy, but also improves ADMET properties and chemical accessibility associated with natural drugs. This can provide a new way to break through the bottleneck of the development of novel, targeted drugs. This Special Issue aims to summarize the latest research results and progress in the field of natural products. We invite both reviews and original articles that shed light on the discovery of natural bioactive compounds and their analogues, the structural modification of bioactive natural products, biological evaluation and the mechanistic investigations of the bioactive compounds.

Dr. Yanhua Fan
Dr. Shuzhen Mu
Guest Editors

Manuscript Submission Information

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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. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.

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Keywords

  • natural products
  • bioactive compounds and their derivatives
  • isolation and purification
  • synthesis
  • structural modification or optimization
  • biological evaluation
  • mechanistic investigations
  • an evaluation of ADMET properties

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Published Papers (6 papers)

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Research

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17 pages, 1192 KiB  
Article
Marantodes pumilum var. alata Enhances Fracture Healing Through Gene Regulation in a Postmenopausal Rat Model
by Tijjani Rabiu Giaze, Norazlina Mohamed, Syed Alhafiz Syed Hashim, Ahmad Nazrun Shuid, Ima Nirwana Soelaiman, Norliza Muhammad, Fadhlullah Zuhair Jafar Sidik and Jamia Azdina Jamal
Pharmaceuticals 2025, 18(5), 736; https://doi.org/10.3390/ph18050736 - 16 May 2025
Abstract
Background: Marantodes pumilum var. alata (MPva) has been reported to promote fracture repair. This study investigates the role of MPva leaf extract on biochemical markers and bone-repair genes in a postmenopausal rat model to understand its fracture-healing properties. Methods: [...] Read more.
Background: Marantodes pumilum var. alata (MPva) has been reported to promote fracture repair. This study investigates the role of MPva leaf extract on biochemical markers and bone-repair genes in a postmenopausal rat model to understand its fracture-healing properties. Methods: Thirty female Sprague Dawley rats were grouped into sham-operated (Sham), ovariectomized control (OVXC), estrogen treatment (ERT), and plant treatment (MPv20 and MPv100) groups. After ovariectomy, the right tibiae of rats were fractured. The ERT group was treated with 64.5 μg/kg/day of estrogen, while the MPv20 and MPv100 groups received 20 and 100 mg/kg/day doses of MPva leaf extract, respectively, for 8 weeks. Sham and OVXC acted as untreated controls. Blood samples collected before and after treatment were assayed for pro-inflammatory cytokines (IL-6 and TNF-α), while bone samples were assayed for bone-turnover markers: osteocalcin and pyridinoline, oxidative-status markers (GPx, SOD, and MDA), and bone-repair genes (Bglap, Spp1, Dkk1, Igf1, Tnfsf11, and Fgf23). Results: IL-6, GPx, and SOD levels were significantly increased in both MPv groups (p < 0.05). IGF1 was significantly upregulated in both MPv groups, while Tnfsf11 was downregulated in the MPv20 group (p < 0.05). Conclusions: MPva leaf extract may promote bone repair by stimulating pro-inflammatory and antioxidant responses, which are associated with its regulation of Igf1 and Tnfsf11 genes. Full article
(This article belongs to the Special Issue Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products)
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40 pages, 8102 KiB  
Article
Comprehensive Tools of Alkaloid/Volatile Compounds–Metabolomics and DNA Profiles: Bioassay-Role-Guided Differentiation Process of Six Annona sp. Grown in Egypt as Anticancer Therapy
by Mona A. Mohammed, Nahla Elzefzafy, Manal F. El-Khadragy, Abdulhakeem Alzahrani, Hany Mohamed Yehia and Piotr Kachlicki
Pharmaceuticals 2024, 17(1), 103; https://doi.org/10.3390/ph17010103 - 11 Jan 2024
Cited by 7 | Viewed by 2444
Abstract
Trees of the Annona species that grow in the tropics and subtropics contain compounds that are highly valuable for pharmacological research and medication development and have anticancer, antioxidant, and migratory properties. Metabolomics was used to functionally characterize natural products and to distinguish differences [...] Read more.
Trees of the Annona species that grow in the tropics and subtropics contain compounds that are highly valuable for pharmacological research and medication development and have anticancer, antioxidant, and migratory properties. Metabolomics was used to functionally characterize natural products and to distinguish differences between varieties. Natural products are therefore bioactive-marked and highly respected in the field of drug innovation. Our study aimed to evaluate the interrelationships among six Annona species. By utilizing six Start Codon Targeted (SCoT) and six Inter Simple Sequence Repeat (ISSR) primers for DNA fingerprinting, we discovered polymorphism percentages of 45.16 and 35.29%, respectively. The comparison of the profiles of 78 distinct volatile oil compounds in six Annona species was accomplished through the utilization of GC-MS-based plant metabolomics. Additionally, the differentiation process of 74 characterized alkaloid compound metabolomics was conducted through a structural analysis using HPLC-ESI-MSn and UPLC-HESI-MS/MS, and antiproliferative activities were assessed on five in vitro cell lines. High-throughput, low-sensitivity LC/MS-based metabolomics has facilitated comprehensive examinations of alterations in secondary metabolites through the utilization of bioassay-guided differentiation processes. This has been accomplished by employing twenty-four extracts derived from six distinct Annona species, which were subjected to in vitro evaluation. The primary objective of this evaluation was to investigate the IC50 profile as well as the antioxidant and migration activities. It should be noted, however, that these investigations were exclusively conducted utilizing the most potent extracts. These extracts were thoroughly examined on both the HepG2 and Caco cell lines to elucidate their potential anticancer effects. In vitro tests on cell cultures showed a significant concentration cytotoxic effect on all cell lines (HepG2, HCT, Caco, Mcf-7, and T47D) treated with six essential oil samples at the exposure time (48 h). Therefore, they showed remarkable antioxidant activity with simultaneous cytotoxic effects. In total, 50% and 80% of the A. muricata extract, the extract with the highest migratory activity, demonstrated a dose-dependent inhibition of migration. It was strong on highly metastatic Caco cells 48 h after treatment and scraping the Caco cell sheet, with the best reduction in the migration of HepG2 cells caused by the 50% A. reticulata extract. Also, the samples showing a significant IC50 value showed a significant effect in stopping metastasis and invasion of various cancer cell lines, making them an interesting topic for further research. Full article
(This article belongs to the Special Issue Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products)
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20 pages, 6034 KiB  
Article
Repurposing Synthetic Congeners of a Natural Product Aurone Unveils a Lead Antitumor Agent Inhibiting Folded P-Loop Conformation of MET Receptor Tyrosine Kinase
by Ahmed H. E. Hassan, Cai Yi Wang, Cheol Jung Lee, Hye Rim Jeon, Yeonwoo Choi, Suyeon Moon, Chae Hyeon Lee, Yeon Ju Kim, Soo Bin Cho, Kazem Mahmoud, Selwan M. El-Sayed, Sang Kook Lee and Yong Sup Lee
Pharmaceuticals 2023, 16(11), 1597; https://doi.org/10.3390/ph16111597 - 13 Nov 2023
Cited by 4 | Viewed by 1541
Abstract
A library of 24 congeners of the natural product sulfuretin were evaluated against nine panels representing nine cancer diseases. While sulfuretin elicited very weak activities at 10 µM concentration, congener 1t was identified as a potential compound triggering growth inhibition of diverse cell [...] Read more.
A library of 24 congeners of the natural product sulfuretin were evaluated against nine panels representing nine cancer diseases. While sulfuretin elicited very weak activities at 10 µM concentration, congener 1t was identified as a potential compound triggering growth inhibition of diverse cell lines. Mechanistic studies in HCT116 colon cancer cells revealed that congener 1t dose-dependently increased levels of cleaved-caspases 8 and 9 and cleaved-PARP, while it concentration-dependently decreased levels of CDK4, CDK6, Cdc25A, and Cyclin D and E resulting in induction of cell cycle arrest and apoptosis in colon cancer HCT116 cells. Mechanistic study also presented MET receptor tyrosine kinase as the molecular target mediating the anticancer activity of compound 1t in HCT116 cells. In silico study predicted folded p-loop conformation as the form of MET receptor tyrosine kinase responsible for binding of compound 1t. Together, the current study presents compound 1t as an interesting anticancer lead for further development. Full article
(This article belongs to the Special Issue Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products)
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24 pages, 7090 KiB  
Article
Mitigation of Hepatic Impairment with Polysaccharides from Red Alga Albidum corallinum Supplementation through Promoting the Lipid Profile and Liver Homeostasis in Tebuconazole-Exposed Rats
by Hajer Ben Saad, Donyez Frikha, Amir Bouallegue, Riadh Badraoui, Manel Mellouli, Hatem Kallel, Jean Marc Pujo and Ibtissem Ben Amara
Pharmaceuticals 2023, 16(9), 1305; https://doi.org/10.3390/ph16091305 - 15 Sep 2023
Cited by 22 | Viewed by 1947
Abstract
Sulfated polysaccharides from seaweed are highly active natural substances with valuable applications. In the present paper, attempts have been made to discuss the physicochemical and structural features of polysaccharides isolated from red marine alga Alsidium corallinum (ACPs) and their protective effect in hepatic [...] Read more.
Sulfated polysaccharides from seaweed are highly active natural substances with valuable applications. In the present paper, attempts have been made to discuss the physicochemical and structural features of polysaccharides isolated from red marine alga Alsidium corallinum (ACPs) and their protective effect in hepatic impairments induced by tebuconazole (TEB) in male adult rats. Structural features were determined using high-performance liquid chromatography, Fourier-transformed infrared, and solid-state 1H and 13C-Nuclear magnetic resonance analysis. ACPs are found to be hetero-sulfated-anionic polysaccharides that contain carbohydrates, sulfate groups, and uronic acids. In vitro biological activities suggested the effective antioxidant and antimicrobial capacities of ACPs. For antioxidant testing in vivo, the biochemical analysis and plasma profiles displayed that oral administration of ACPs could mitigate blood lipid indicators, including total cholesterol, triglyceride, low and high-density lipoprotein cholesterol, and bilirubin. Liver function indexes involving alanine aminotransferase and aspartate aminotransferase showed that ACPs possessed prominent antioxidant activities. Additionally, the intervention of ACPs potentially inhibited lipid peroxidation, protein oxidation, key enzymes of lipid metabolism (<0.001), and improved antioxidant status (<0.05). Histomorphological observation confirmed that ACPs intervention could partially repair liver injuries caused by TEB. The computational results showed that A. corallinum monosaccharides bound 1JIJ, 1HD2, and 1WL4 receptors with acceptable affinities, which, together with deep embedding and molecular interactions, support the antioxidant, antimicrobial, and hypolipidemic outlined effects in the in vitro and in vivo findings. Given their prominent antioxidant effects, ACPs are promising candidates for liver diseases and must be considered in pharmaceutical applications. Full article
(This article belongs to the Special Issue Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products)
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Review

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28 pages, 7525 KiB  
Review
Mandragora autumnalis Distribution, Phytochemical Characteristics, and Pharmacological Bioactivities
by Ghosoon Albahri, Adnan Badran, Zaher Abdel Baki, Mohamad Alame, Akram Hijazi, Anis Daou, Joelle Edward Mesmar and Elias Baydoun
Pharmaceuticals 2025, 18(3), 328; https://doi.org/10.3390/ph18030328 - 26 Feb 2025
Viewed by 1011
Abstract
In the Mediterranean and Himalayan regions, the genus Mandragora (family Solanaceae), sometimes called mandrake, is widely utilized in herbal therapy and is well-known for its mythical associations. Objective: To compile up-to-date information on M. autumnalis’s therapeutic properties. Its pharmacological properties and [...] Read more.
In the Mediterranean and Himalayan regions, the genus Mandragora (family Solanaceae), sometimes called mandrake, is widely utilized in herbal therapy and is well-known for its mythical associations. Objective: To compile up-to-date information on M. autumnalis’s therapeutic properties. Its pharmacological properties and phytochemical composition are particularly covered in managing several illnesses, including diabetes, cancer, and heart disease. Methods: Articles on the review topic were found by searching major scientific literature databases, such as PubMed, Scopus, ScienceDirect, SciFinder, Chemical Abstracts, and Medicinal and Aromatic Plants Abstracts. Additionally, general online searches were conducted using Google Scholar and Google. The time frame for the search included items released from 1986 to 2023. Results:Mandragora has been shown to contain a variety of phytochemicals, including coumarins, withanolides, and alkaloids. The pharmacological characteristics of M. autumnalis, such as increasing macrophage anti-inflammatory activity, free radicals inhibition, bacterial and fungal growth inhibition, cytotoxic anticancer activities in vivo and in vitro against cancer cell lines, and enzyme-inhibitory properties, are attributed to these phytochemicals. Furthermore, M. autumnalis also inhibits cholinesterase, tyrosinase, α-amylase, α-glucosidase, and free radicals. On the other hand, metabolic risk factors, including the inhibition of diabetes-causing enzymes and obesity, have been treated using dried ripe berries. Conclusions: Investigations into the pharmacological and phytochemical characteristics of M. autumnalis have revealed that this plant is a rich reservoir of new bioactive substances. This review aims to provide insight into the botanical and ecological characteristics of Mandragora autumnalis, including a summary of its phytochemical components and antioxidant, antimicrobial, antidiabetic, anticancer, enzyme-inhibitory properties, as well as toxicological implications, where its low cytotoxic activity against the normal VERO cell line has been shown. More research on this plant is necessary to ensure its efficacy and safety. Still, it is also necessary to understand the molecular mechanism of action behind the observed effects to clarify its therapeutic potential. Full article
(This article belongs to the Special Issue Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products)
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33 pages, 1348 KiB  
Review
Pharmaceutical Potential of Remedial Plants and Helminths for Treating Inflammatory Bowel Disease
by Tenzin Jamtsho, Alex Loukas and Phurpa Wangchuk
Pharmaceuticals 2024, 17(7), 819; https://doi.org/10.3390/ph17070819 - 21 Jun 2024
Cited by 1 | Viewed by 1926
Abstract
Research is increasingly revealing that inflammation significantly contributes to various diseases, particularly inflammatory bowel disease (IBD). IBD is a major medical challenge due to its chronic nature, affecting at least one in a thousand individuals in many Western countries, with rising incidence in [...] Read more.
Research is increasingly revealing that inflammation significantly contributes to various diseases, particularly inflammatory bowel disease (IBD). IBD is a major medical challenge due to its chronic nature, affecting at least one in a thousand individuals in many Western countries, with rising incidence in developing nations. Historically, indigenous people have used natural products to treat ailments, including IBD. Ethnobotanically guided studies have shown that plant-derived extracts and compounds effectively modulate immune responses and reduce inflammation. Similarly, helminths and their products offer unique mechanisms to modulate host immunity and alleviate inflammatory responses. This review explored the pharmaceutical potential of Aboriginal remedial plants and helminths for treating IBD, emphasizing recent advances in discovering anti-inflammatory small-molecule drug leads. The literature from Scopus, MEDLINE Ovid, PubMed, Google Scholar, and Web of Science was retrieved using keywords such as natural product, small molecule, cytokines, remedial plants, and helminths. This review identified 55 important Aboriginal medicinal plants and 9 helminth species that have been studied for their anti-inflammatory properties using animal models and in vitro cell assays. For example, curcumin, berberine, and triptolide, which have been isolated from plants; and the excretory-secretory products and their protein, which have been collected from helminths, have demonstrated anti-inflammatory activity with lower toxicity and fewer side effects. High-throughput screening, molecular docking, artificial intelligence, and machine learning have been engaged in compound identification, while clustered regularly interspaced short palindromic repeats (CRISPR) gene editing and RNA sequencing have been employed to understand molecular interactions and regulations. While there is potential for pharmaceutical application of Aboriginal medicinal plants and gastrointestinal parasites in treating IBD, there is an urgent need to qualify these plant and helminth therapies through reproducible clinical and mechanistic studies. Full article
(This article belongs to the Special Issue Bioactive Compounds and Their Optimized Structural Derivatives of Natural Products)
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