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Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules

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

Deadline for manuscript submissions: closed (29 February 2024) | Viewed by 35210

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Special Issue Editors

Dr. Giovanni Ribaudo

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Department of Molecular and Translational Medicine, University of Brescia, Viale Europa 11, 25123 Brescia, Italy
Interests: medicinal chemistry; organic synthesis; analytical chemistry; mass spectrometry; NMR; natural products; molecular modeling
Special Issues, Collections and Topics in MDPI journals

Dr. Alessandra Gianoncelli

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Department of Molecular and Translational Medicine, University of Brescia, Viale Europa 11, 25123 Brescia, Italy
Interests: medicinal chemistry; mass spectrometry; analytical chemistry; organic synthesis; NMR; natural products; molecular modeling

Special Issue Information

Dear Colleagues,

It is our pleasure to announce the launch of a new Special Issue entitled “Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules”. Flavonoids, alkaloids, and other bioactive natural small molecules have inspired medicinal chemists to design compounds with improved potency, selectivity, and drug-like properties, and to investigate the underlying molecular mechanisms that trigger biological effects. With this Special Issue, we would like to warmly invite our colleagues to present their findings in the field of bioactive natural compounds and Nature-inspired small molecules. In particular, contributions reporting evidence and details on novel mechanisms of action for known compounds (or classes of molecules) are particularly encouraged. Indeed, the focus of this Special Issue will be on the “re-discovery” of known scaffolds with promising innovative therapeutic applications.

In order to provide readers with the most updated insights into the chemistry and biochemistry of natural compounds and Nature-inspired small molecules, contributions in the form of research papers as well as review articles will be considered for this Special Issue. Potential topics include, but are not limited to: innovative synthetic approaches for the preparation of bioactive Nature-inspired compounds, the discovery of bioactive natural compounds, the phytochemical profiling and bioactivity screening of plant extracts, mechanistic investigations on the activity of natural small molecules, repurposing and newly discovered biological effects of known compounds, as well as molecular modeling and structure–activity relationship studies.

Dr. Giovanni Ribaudo
Dr. Alessandra Gianoncelli
Guest Editors

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Published Papers (9 papers)

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Research

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17 pages, 4037 KiB

Open AccessArticle

Effects of Maturation on Antibacterial Properties of Vietnamese Mango (Mangifera indica) Leaves

by Hai Thanh Nguyen, Atsushi Miyamoto, Hao Thanh Hoang, Tra Thi Thu Vu, Pitchaya Pothinuch and Ha Thi Thanh Nguyen

Molecules 2024, 29(7), 1443; https://doi.org/10.3390/molecules29071443 - 23 Mar 2024

Viewed by 2008

Abstract

This study, for the first time, has investigated the relationships between alterations of mangiferin contents in mango leaves at different maturity stages and their antibacterial properties. Leaves were classified into six different maturity stages based on their color: (1) young dark reddish brown, (2) young yellow, (3) young light green, (4) mature green, (5) old dark green, and (6) old yellow leaves. Ethanol extracts were then examined against Gram-positive and Gram-negative bacteria, applying broth dilution and agar well diffusion methods. In addition, we also measured the mangiferin contents in leaves at different stages for the purpose of evaluating how the changes in this phytochemistry value affects their activities against bacteria. The results showed that extracts from leaves at young ages had better antibacterial properties than those from old leaves, as evidenced by the lower minimum inhibitory concentrations and larger inhibitory zones. In addition, we also found that the contents of mangiferin were significantly decreased followed the maturation process. These results suggest that mango leaves at young stages, especially dark reddish brown and young yellow leaves, are preferable for application in bacterial infections and other therapies related to mangiferin’s constituents. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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14 pages, 5343 KiB

Open AccessArticle

Structure-Based Profiling of Potential Phytomolecules with AKT1 a Key Cancer Drug Target

by Zeenat Mirza and Sajjad Karim

Molecules 2023, 28(6), 2597; https://doi.org/10.3390/molecules28062597 - 13 Mar 2023

Cited by 6 | Viewed by 2737

Abstract

Identifying cancer biomarkers is imperative, as upregulated genes offer a better microenvironment for the tumor; hence, targeted inhibition is preferred. The theme of our study is to predict molecular interactions between cancer biomarker proteins and selected natural compounds. We identified an overexpressed potential molecular target (AKT1) and computationally evaluated its inhibition by four dietary ligands (isoliquiritigenin, shogaol, tehranolide, and theophylline). The three-dimensional structures of protein and phytochemicals were retrieved from the RCSB PDB database (4EKL) and NCBI’s PubChem, respectively. Rational structure-based docking studies were performed using AutoDock. Results were analyzed based primarily on the estimated free binding energy (kcal/mol), hydrogen bonds, and inhibition constant, Ki, to identify the most effective anti-cancer phytomolecule. Toxicity and drug-likeliness prediction were performed using OSIRIS and SwissADME. Amongst the four phytocompounds, tehranolide has better potential to suppress the expression of AKT1 and could be used for anti-cancer drug development, as inhibition of AKT1 is directly associated with the inhibition of growth, progression, and metastasis of the tumor. Docking analyses reveal that tehranolide has the most efficiency in inhibiting AKT1 and has the potential to be used for the therapeutic management of cancer. Natural compounds targeting cancer biomarkers offer less rejection, minimal toxicity, and fewer side effects. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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15 pages, 4059 KiB

Open AccessArticle

Innovative Purification Method of Ovatodiolide from Anisomeles indica to Induce Apoptosis in Human Gastric Cancer Cells

by Hsiu-Man Lien, Shiau-Huei Huang, Chi-Huang Chang, Chao-Lu Huang, Chia-Chang Chen and Charng-Cherng Chyau

Molecules 2022, 27(3), 587; https://doi.org/10.3390/molecules27030587 - 18 Jan 2022

Cited by 5 | Viewed by 2462

Abstract

Ovatodiolide (Ova), found in the plant Anisomeles indica (AI), has been reported to have an anti-proliferation effect in various cancer cells. However, little information is available regarding the anti-cancer effect of Ova in human gastric cancer cells. In this study, we investigated the inhibitory effects and the mechanisms of action responsible for these effects on human AGS cell lines from a newly developed purification technique for Ova from AI extract. Extract obtained at the optimum condition of 95% ethanol extraction of AI was sequentially partitioned by using different polarity solvents. Enriched content of Ova (35.9% purity) from the n-hexane fraction was then applied to the purification by using centrifugal partition chromatography (CPC) in a two-phase solvent system consisting of n-hexane:ethyl acetate:methanol:water (1.0:1.0:1.0:1.0, v/v/v/v) to reach purity over >95.0%. In evaluation of the anti-proliferation effect on AGS cells, Ova induced cell apoptosis with IC₅₀ values of 13.02 and 6.18 μM at 24 and 48 h, respectively, and arrested the cells at the G2/M phase. Quantification of Bax/Bcl2 mRNA expressions using qPCR showed a 2.5-fold increase in the Ova (5 μM)-treated cells at 48 h than in the control group. Specific protein expression data warrant further research to further confirm the proposed Ova-induced apoptotic pathway in AGS cells. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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9 pages, 1405 KiB

Open AccessCommunication

Flavonoid/Polyphenol Ratio in Mauritia flexuosa and Theobroma grandiflorum as an Indicator of Effective Antioxidant Action

by Juan Carlos Carmona-Hernandez, Mai Le, Ana María Idárraga-Mejía and Clara Helena González-Correa

Molecules 2021, 26(21), 6431; https://doi.org/10.3390/molecules26216431 - 25 Oct 2021

Cited by 17 | Viewed by 3167

Abstract

Studies on polyphenols and flavonoids in natural products reveal benefits in the prevention of multiple diseases. Proper extraction, treatment of extracts, and quantification of polyphenols and flavonoids demand attention from the scientific community in order to report more specific biological action. Total polyphenol content (TPC) and total flavonoid content (TFC) (measured at three different times) of ethanol, methanol and acetone extracts of Mauritia flexuosa (aguaje) and Theobroma grandiflorum (copoazú) fresh pulp, from the Colombian Amazon region, were evaluated with the purpose of focusing in the polyphenol/flavonoid proportion and its effective antioxidant activity. This objective could help to explain specific flavonoid biological action based on higher flavonoid proportion rather than higher total polyphenol content. Differences in extracting solvents resulted in statistically significant different yields; the highest TPC was observed with acetone 70% in Mauritia flexuosa and ethanol 80% for T. grandiflorum. The best flavonoid/polyphenol ratio in M. flexuosa was about 1:2.4 and 1:12.8 in T. grandiflorum and the antioxidant efficacy was proportionally higher for flavonoids extracted from T. grandiflorum. HPLC analysis revealed 54 µg/g of the flavonoid kaempferol in M. Flexuosa and 29 µg/g in T. grandiflorum. Further studies evaluating this proportionality, in seeds or peel of fruits, as well as, other specific biological activities, could help to understand the detailed flavonoid action without focusing on the high total polyphenol content. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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Review

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32 pages, 1914 KiB

Open AccessReview

Quercetin, a Flavonoid with Great Pharmacological Capacity

by Eber Josue Carrillo-Martinez, Flor Yohana Flores-Hernández, Adriana María Salazar-Montes, Hector Fabián Nario-Chaidez and Luis Daniel Hernández-Ortega

Molecules 2024, 29(5), 1000; https://doi.org/10.3390/molecules29051000 - 25 Feb 2024

Cited by 17 | Viewed by 6478

Abstract

Quercetin is a flavonoid with a low molecular weight that belongs to the human diet’s phenolic phytochemicals and nonenergy constituents. Quercetin has a potent antioxidant capacity, being able to capture reactive oxygen species (ROS), reactive nitrogen species (RNS), and reactive chlorine species (ROC), which act as reducing agents by chelating transition-metal ions. Its structure has five functional hydroxyl groups, which work as electron donors and are responsible for capturing free radicals. In addition to its antioxidant capacity, different pharmacological properties of quercetin have been described, such as carcinostatic properties; antiviral, antihypertensive, and anti-inflammatory properties; the ability to protect low-density lipoprotein (LDL) oxidation, and the ability to inhibit angiogenesis; these are developed in this review. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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17 pages, 5423 KiB

Open AccessReview

Medicinal Herbs: Promising Immunomodulators for the Treatment of Infectious Diseases

by Hamad H. Alanazi, Abdelbaset Mohamed Elasbali, Maged K. Alanazi and Eman Fawzy El Azab

Molecules 2023, 28(24), 8045; https://doi.org/10.3390/molecules28248045 - 12 Dec 2023

Cited by 3 | Viewed by 3101

Abstract

Humans are constantly at high risk of emerging pandemics caused by viral and bacterial infections. The emergence of new pandemics is mainly caused by evolved viruses and bacteria that are highly resistant to existing medications. The rapid evolution of infectious agents demands the urgent investigation of new therapeutic strategies to prevent and treat these infections at an early stage. One of these therapeutic strategies includes the use of medicinal herbs for their antibacterial and antiviral properties. The use of herbal medicines as remedies is very ancient and has been employed for centuries. Many studies have confirmed the antimicrobial activities of herbs against various pathogens in vitro and in vivo. The therapeutic effect of medicinal herbs is mainly attributed to the natural bioactive molecules present in these plants such as alkaloids, flavonoids, and terpenoids. Different mechanisms have been proposed for how medicinal herbs enhance the immune system and combat pathogens. Such mechanisms include the disruption of bacterial cell membranes, suppression of protein synthesis, and limitation of pathogen replication through the inhibition of nucleic acid synthesis. Medicinal herbs have been shown to treat a number of infectious diseases by modulating the immune system’s components. For instance, many medicinal herbs alleviate inflammation by reducing pro-inflammatory cytokines (e.g., tumor necrosis factor-alpha (TNF-α), interleukin-1, IL-6) while promoting the production of anti-inflammatory cytokines (e.g., IL-10). Medicinal herbs also play a role in defense against viral and intracellular infections by enhancing the proliferation and functions of natural killer cells, T-helper-1 cells, and macrophages. In this review, we will explore the use of the most common herbs in preventing and treating infectious and non-infectious diseases. Using current and recently published studies, we focus on the immunomodulatory and therapeutic effects induced by medicinal herbs to enhance immune responses during diseases. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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19 pages, 7087 KiB

Open AccessReview

A Comprehensive Review of Natural Flavonoids with Anti-SARS-CoV-2 Activity

by Jun-Yu Yang, Yi-Xuan Ma, Yan Liu, Xiang-Jun Peng and Xiang-Zhao Chen

Molecules 2023, 28(6), 2735; https://doi.org/10.3390/molecules28062735 - 17 Mar 2023

Cited by 13 | Viewed by 3223

Abstract

The COVID-19 pandemic caused by SARS-CoV-2 has majorly impacted public health and economies worldwide. Although several effective vaccines and drugs are now used to prevent and treat COVID-19, natural products, especially flavonoids, showed great therapeutic potential early in the pandemic and thus attracted particular attention. Quercetin, baicalein, baicalin, EGCG (epigallocatechin gallate), and luteolin are among the most studied flavonoids in this field. Flavonoids can directly or indirectly exert antiviral activities, such as the inhibition of virus invasion and the replication and inhibition of viral proteases. In addition, flavonoids can modulate the levels of interferon and proinflammatory factors. We have reviewed the previously reported relevant literature researching the pharmacological anti-SARS-CoV-2 activity of flavonoids where structures, classifications, synthetic pathways, and pharmacological effects are summarized. There is no doubt that flavonoids have great potential in the treatment of COVID-19. However, most of the current research is still in the theoretical stage. More studies are recommended to evaluate the efficacy and safety of flavonoids against SARS-CoV-2. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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15 pages, 1172 KiB

Open AccessReview

Potential Anti-Rheumatoid Arthritis Activities and Mechanisms of Ganoderma lucidum Polysaccharides

by Meng Meng, Jialin Yao, Yukun Zhang, Huijun Sun and Mozhen Liu

Molecules 2023, 28(6), 2483; https://doi.org/10.3390/molecules28062483 - 8 Mar 2023

Cited by 9 | Viewed by 4826

Abstract

Rheumatoid arthritis (RA) is a chronic and autoimmune disease characterized by inflammation, autoimmune dysfunction, and cartilage and bone destruction. In this review, we summarized the available reports on the protective effects of Ganoderma lucidum polysaccharides (GLP) on RA in terms of anti-inflammatory, immunomodulatory, anti-angiogenic and osteoprotective effects. Firstly, GLP inhibits RA synovial fibroblast (RASF) proliferation and migration, modulates pro- and anti-inflammatory cytokines and reduces synovial inflammation. Secondly, GLP regulates the proliferation and differentiation of antigen-presenting cells such as dendritic cells, inhibits phagocytosis by mononuclear macrophages and nature killer (NK) cells and regulates the ratio of M1, M2 and related inflammatory cytokines. In addition, GLP produced activities in balancing humoral and cellular immunity, such as regulating immunoglobulin production, modulating T and B lymphocyte proliferative responses and cytokine release, exhibiting immunomodulatory effects. Thirdly, GLP inhibits angiogenesis through the direct inhibition of vascular endothelial cell proliferation and induction of cell death and the indirect inhibition of vascular endothelial growth factor (VEGF) production in the cells. Finally, GLP can inhibit the production of matrix metalloproteinases and promote osteoblast formation, exerting protective effects on bone and articular cartilage. It is suggested that GLP may be a promising agent for the treatment of RA. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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28 pages, 2771 KiB

Open AccessReview

Role of Withaferin A and Its Derivatives in the Management of Alzheimer’s Disease: Recent Trends and Future Perspectives

by Rajib Das, Abdur Rauf, Saima Akhter, Mohammad Nazmul Islam, Talha Bin Emran, Saikat Mitra, Ishaq N. Khan and Mohammad S. Mubarak

Molecules 2021, 26(12), 3696; https://doi.org/10.3390/molecules26123696 - 17 Jun 2021

Cited by 32 | Viewed by 5698

Abstract

Globally, Alzheimer’s disease (AD) is one of the most prevalent age-related neurodegenerative disorders associated with cognitive decline and memory deficits due to beta-amyloid deposition (Aβ) and tau protein hyperphosphorylation. To date, approximately 47 million people worldwide have AD. This figure will rise to an estimated 75.6 million by 2030 and 135.5 million by 2050. According to the literature, the efficacy of conventional medications for AD is statistically substantial, but clinical relevance is restricted to disease slowing rather than reversal. Withaferin A (WA) is a steroidal lactone glycowithanolides, a secondary metabolite with comprehensive biological effects. Biosynthetically, it is derived from Withania somnifera (Ashwagandha) and Acnistus breviflorus (Gallinero) through the mevalonate and non-mevalonate pathways. Mounting evidence shows that WA possesses inhibitory activities against developing a pathological marker of Alzheimer’s diseases. Several cellular and animal models’ particulates to AD have been conducted to assess the underlying protective effect of WA. In AD, the neuroprotective potential of WA is mediated by reduction of beta-amyloid plaque aggregation, tau protein accumulation, regulation of heat shock proteins, and inhibition of oxidative and inflammatory constituents. Despite the various preclinical studies on WA’s therapeutic potentiality, less is known regarding its definite efficacy in humans for AD. Accordingly, the present study focuses on the biosynthesis of WA, the epidemiology and pathophysiology of AD, and finally the therapeutic potential of WA for the treatment and prevention of AD, highlighting the research and augmentation of new therapeutic approaches. Further clinical trials are necessary for evaluating the safety profile and confirming WA’s neuroprotective potency against AD. Full article

(This article belongs to the Special Issue Innovative Therapeutic Applications of Natural Compounds and Nature-Inspired Small Molecules)

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