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Bioactive Compounds from Natural Materials: A New Perspective in Medicinal...
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Bioactive Compounds from Natural Materials: A New Perspective in Medicinal Chemistry

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

Deadline for manuscript submissions: closed (31 May 2024) | Viewed by 9980

Special Issue Editors

Dr. Nan Ma

E-Mail Website
Guest Editor
College of Pharmacy, Jinan University, Guangzhou 510632, China
Interests: chemical biology; medicinal chemistry; biochemistry; quantitative proteomics; bio-active compounds; target identification; natural products
Dr. Faliang An

E-Mail Website
Guest Editor
Key Laboratory of Bioreactor Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China
Interests: marine natural products; synthetic biology; structural identification; natural pharmaceutical chemistry
Special Issues, Collections and Topics in MDPI journals
Dr. James C. B. Li

E-Mail Website
Guest Editor
Department of Pediatrics and Adolescent Medicine, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Hong Kong SAR, China
Interests: pathogenesis of HIV and other microbes; cytokine biology and molecular signaling; molecular natural products

Special Issue Information

Dear Colleagues,

Natural products and their intricate molecular frameworks, serving as a potential source of druggable targets and structural templates of novel drugs, possess natural properties of novel structures, unique activity, and various targets. They have a long history as valuable starting points for medicinal chemistry and drug discovery. Although synthetic therapeutic agents account for a significant proportion of drug development, many drugs in clinical use are derived directly or indirectly from natural materials. Morphine, quinine, penicillin, artemisinin, paclitaxel, galanthamine, huperzine A, digoxin, and rapamycin are all drugs directly derived from natural products. The discovery of these natural drugs has made an indelible contribution to human health and reproduction. It has even been credited by scientists with changing the course of human history. The druggable frameworks or targets discovered by natural products play an important role in designing new drugs. Therefore, research on natural active products has always been a hot topic. We focus on the research status and the development of this field and collect unique and interesting research works connected with natural or naturally derived compounds and their biological effects.

Dr. Nan Ma
Dr. Faliang An
Dr. James C. B. Li
Guest Editors

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
  • natural product derivatives
  • bio-active compounds
  • potential targets
  • mechanism of action

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Published Papers (4 papers)

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Research

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16 pages, 33983 KiB  
Article
Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
by Sunday Amos Onikanni, Bashir Lawal, Valens Munyembaraga, Oluwafemi Shittu Bakare, Muhammad Taher, Junaidi Khotib, Deny Susanti, Babatunji Emmanuel Oyinloye, Lloyd Noriega, Ayodeji Famuti, Adewale Oluwaseun Fadaka and Basiru Olaitan Ajiboye
Molecules 2023, 28(15), 5752; https://doi.org/10.3390/molecules28155752 - 30 Jul 2023
Cited by 3 | Viewed by 2307
Abstract
Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to develop new target [...] Read more.
Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to develop new target drugs for glucokinase such as diabetes and obesity. Therefore, the study explored a computational approach to predict identified compounds from Entada africana following its intermolecular interactions with the allosteric binding site of the enzymes. We retrieved the three-dimensional (3D) crystal structure of glucokinase (PDB ID: 4L3Q) from the online protein data bank and prepared it using the Maestro 13.5, Schrödinger Suite 2022-3. The compounds identified were subjected to ADME, docking analysis, pharmacophore modeling, and molecular simulation. The results show the binding potential of the identified ligands to the amino acid residues, thereby suggesting an interaction of the amino acids with the ligand at the binding site of the glucokinase activator through conventional chemical bonds such as hydrogen bonds and hydrophobic interactions. The compatibility of the molecules was highly observed when compared with the standard ligand, thereby leading to structural and functional changes. Therefore, the bioactive components from Entada africana could be a good driver of glucokinase, thereby paving the way for the discovery of therapeutic drugs for the treatment of diabetes and its related complications. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Materials: A New Perspective in Medicinal Chemistry)
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9 pages, 2040 KiB  
Communication
Phragmalin-Type Limonoids from the Fruits of Chukrasia tabularis and Their Anti-Inflammatory Activity
by Shujun Dai, Yuzhen Wu, Xiujuan Xin and Faliang An
Molecules 2023, 28(13), 5136; https://doi.org/10.3390/molecules28135136 - 30 Jun 2023
Viewed by 1122
Abstract
Phytochemical investigation on the fruits of C. tabularis led to the isolation of five new phragmalin-type limonoids (1–5) and four known ones (6–9). The structures of the new compounds 1–5, named chuktabamalins [...] Read more.
Phytochemical investigation on the fruits of C. tabularis led to the isolation of five new phragmalin-type limonoids (1–5) and four known ones (6–9). The structures of the new compounds 1–5, named chuktabamalins A–E, were elucidated via spectroscopic techniques (HRESIMS, 1D and 2D NMR) and were comparable with the literature data of known compounds. In addition, new compounds were evaluated for in vitro anti-inflammatory activity. Compounds 1, 2, 3 and 5 showed moderate anti-inflammatory activity with IC50 values of 21.72 ± 2.79, 23.29 ± 1.00, 47.08 ± 3.47 and 66.67 ± 2.89 μM, respectively. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Materials: A New Perspective in Medicinal Chemistry)
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Review

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20 pages, 3910 KiB  
Review
Medicinal Chemistry Strategies for the Modification of Bioactive Natural Products
by Yuyang Ding and Xiaoqian Xue
Molecules 2024, 29(3), 689; https://doi.org/10.3390/molecules29030689 - 2 Feb 2024
Cited by 9 | Viewed by 3482
Abstract
Natural bioactive compounds are valuable resources for drug discovery due to their diverse and unique structures. However, these compounds often lack optimal drug-like properties. Therefore, structural optimization is a crucial step in the drug development process. By employing medicinal chemistry principles, targeted molecular [...] Read more.
Natural bioactive compounds are valuable resources for drug discovery due to their diverse and unique structures. However, these compounds often lack optimal drug-like properties. Therefore, structural optimization is a crucial step in the drug development process. By employing medicinal chemistry principles, targeted molecular operations can be applied to natural products while considering their size and complexity. Various strategies, including structural fragmentation, elimination of redundant atoms or groups, and exploration of structure-activity relationships, are utilized. Furthermore, improvements in physicochemical properties, chemical and metabolic stability, biophysical properties, and pharmacokinetic properties are sought after. This article provides a concise analysis of the process of modifying a few marketed drugs as illustrative examples. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Materials: A New Perspective in Medicinal Chemistry)
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18 pages, 2420 KiB  
Review
Mechanism and Progress of Natural Products in the Treatment of NAFLD-Related Fibrosis
by Jin-Zhong Li, Ning Chen, Nan Ma and Min-Ran Li
Molecules 2023, 28(23), 7936; https://doi.org/10.3390/molecules28237936 - 4 Dec 2023
Cited by 2 | Viewed by 2472
Abstract
Nonalcoholic fatty liver disease (NAFLD) has emerged as the most prevalent chronic liver disorder worldwide, with liver fibrosis (LF) serving as a pivotal juncture in NAFLD progression. Natural products have demonstrated substantial antifibrotic properties, ushering in novel avenues for NAFLD treatment. This study [...] Read more.
Nonalcoholic fatty liver disease (NAFLD) has emerged as the most prevalent chronic liver disorder worldwide, with liver fibrosis (LF) serving as a pivotal juncture in NAFLD progression. Natural products have demonstrated substantial antifibrotic properties, ushering in novel avenues for NAFLD treatment. This study provides a comprehensive review of the potential of natural products as antifibrotic agents, including flavonoids, polyphenol compounds, and terpenoids, with specific emphasis on the role of Baicalin in NAFLD-associated fibrosis. Mechanistically, these natural products have exhibited the capacity to target a multitude of signaling pathways, including Hedgehog, Wnt/β-catenin, TGF-β1, and NF-κB. Moreover, they can augment the activities of antioxidant enzymes, inhibit pro-fibrotic factors, and diminish fibrosis markers. In conclusion, this review underscores the considerable potential of natural products in addressing NAFLD-related liver fibrosis through multifaceted mechanisms. Nonetheless, it underscores the imperative need for further clinical investigation to authenticate their effectiveness, offering invaluable insights for future therapeutic advancements in this domain. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Materials: A New Perspective in Medicinal Chemistry)
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