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2 pages, 158 KiB

Open AccessEditorial

Editorial on Special Issue “Natural Products for Drug Discovery and Development”

by Antony Kam, Shining Loo and Simon Ming-Yuen Lee

Processes 2023, 11(6), 1784; https://doi.org/10.3390/pr11061784 - 12 Jun 2023

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Abstract

Natural products have always played a vital role in the search for novel drugs, and their exploration continues to captivate researchers in the field of drug discovery and development [...] Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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11 pages, 1443 KiB

Open AccessArticle

Isolation, Structural Elucidation, In Vitro Anti-α-Glucosidase, Anti-β-Secretase, and In Silico Studies of Bioactive Compound Isolated from Syzygium cumini L.

by Adil Mujawah, Abdur Rauf, Sami Bawazeer, Abdul Wadood, Hassan A. Hemeg and Saud Bawazeer

Processes 2023, 11(3), 880; https://doi.org/10.3390/pr11030880 - 15 Mar 2023

Cited by 8 | Viewed by 1518

Abstract

Diabetes is one of the main health issues worldwide because of its lifetime duration. To overcome this health problem, the current study was conducted. This investigation aims to explore the α-glucosidase and β-secretase potential of extract/fractions and pure isolated compounds of Syzygium cumini [...] Read more.

Diabetes is one of the main health issues worldwide because of its lifetime duration. To overcome this health problem, the current study was conducted. This investigation aims to explore the α-glucosidase and β-secretase potential of extract/fractions and pure isolated compounds of Syzygium cumini bark. The chloroform extract of Syzygium cumini bark was subjected to chromatographic analysis to yield compound 1. The structure of isolated phytochemical (1) was conducted using advanced spectroscopic analysis. Among test extracts, the chloroform fraction exhibited a significant effect against α-glucosidase with a % activity of 86.20% and an IC₅₀ of 77.09 µM, while the isolated compound exhibited a promising effect with a % activity of 91.54 and an IC₅₀ value of 17.54 μM. The extract/fractions and isolated compound 1 also showed promising effects against the β-secretase enzyme, having % effects of 83.21 and 91.54% with IC₅₀ values of 318.76 and 17.54 μM, respectively. The extract/fractions and compound 1 were found to possess promising inhibitory activity against α-glucosidase and β-secretase. This research project opens a new avenue for research into detailed chemical and biological studies on Syzygium cumini to isolate bioactive enzyme inhibitors. Furthermore, the isolated compound 1 friedelin was docked into the active site of β-secretase and α-glucosidase. The molecular docking was assessed using molecular docking via the MOE-Dock tool. The docking results showed good docking scores of −6.84 and −6.46 when docked against β-secretase and α-glucosidase, respectively, and strong interactions. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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8 pages, 398 KiB

Open AccessArticle

Analogues of Oxamate, Pyruvate, and Lactate as Potential Inhibitors of Plasmodium knowlesi Lactate Dehydrogenase Identified Using Virtual Screening and Verified via Inhibition Assays

by Fazia Adyani Ahmad Fuad and Nurhainis Ogu Salim

Processes 2022, 10(11), 2443; https://doi.org/10.3390/pr10112443 - 18 Nov 2022

Cited by 2 | Viewed by 1940

Abstract

Malaria management remains a challenge, due to the resistance of malaria parasites to current antimalarial agents. This resistance consequently delays the global elimination of malaria throughout the world. Hence, the demand is increasing for new and effective antimalarial drugs. The identification of potential [...] Read more.

Malaria management remains a challenge, due to the resistance of malaria parasites to current antimalarial agents. This resistance consequently delays the global elimination of malaria throughout the world. Hence, the demand is increasing for new and effective antimalarial drugs. The identification of potential drugs that target Pk-LDH can be obtained through virtual screening analyses, as this has been previously applied to discover Pf-LDH inhibitors. In this study, the selected candidates from our virtual screening analyses were subsequently tested against purified Pk-LDH, and verified through an inhibition of Pk-LDH via enzymatic activity assays. Virtual screening analysis from this study showed that 3,3-Difluoropyrrolidine hydrochloride and 3-hydroxytetrahydrofuran exhibited binding affinity values of −3.25 kcal/mol and −3.74, respectively. These compounds were selected for evaluation towards inhibitory activity against Pk-LDH assays, including two compounds from a previous study which are oxalic acid and glycolamide. The earlier compounds were structurally similar to lactate and pyruvate, and the latter two compounds were structurally similar to a known LDH inhibitor, oxamate. Among all of the compounds tested, oxalic acid showed the highest inhibition activity at 54.12%; interestingly, this correlated well with the virtual screening analyses, which showed that this compound was the best among the oxamate analogues, with a binding affinity value of −2.59 kcal/mol. Hence, further exploration and development of this compound may result in a promising antimalarial drug for malaria treatment, especially for infection involving P. knowlesi. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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13 pages, 2285 KiB

Open AccessArticle

Inhibition of Necroptosis in Acute Pancreatitis: Screening for RIPK1 Inhibitors

by Jiaqi Yao, Yalan Luo, Xiaojun Liu, Ping Wu, Yin Wang, Yan Liu, Hailong Chen and Qingping Wen

Processes 2022, 10(11), 2260; https://doi.org/10.3390/pr10112260 - 02 Nov 2022

Cited by 2 | Viewed by 1154

Abstract

This work utilizes the anthraquinone (AQ) database to identify potential inhibitors of the RIPK1 protein for developing medicines targeting AP-associated necroptosis. Screening for necroptosis-related genes that play a crucial role in AP is based on the GEO and GSEA databases. An optimum AQ [...] Read more.

This work utilizes the anthraquinone (AQ) database to identify potential inhibitors of the RIPK1 protein for developing medicines targeting AP-associated necroptosis. Screening for necroptosis-related genes that play a crucial role in AP is based on the GEO and GSEA databases. An optimum AQ for receptor-interacting protein kinase 1 (RIPK1) inhibition was virtually screened using the Discovery Studio 2019 tool, with a previously described RIPK1 inhibitor (necrostatin-1) as a reference ligand. Using LibDock and CDOCKER molecular docking, an AQ that robustly binds to RIPK1 was identified. The DOCKTHOR web server was used to calculate the ligand–receptor binding energy. The pharmacological properties and toxicity of potential AQ were evaluated using the ADME module and ProTox-II web server. The stability of ligand–receptor complexes was examined using molecular dynamics (MD) simulation. All 12 AQs showed solid binding activity to RIPK1, 5 of which were superior to necrostatin-1. Rheochrysin and Aloe-Emodin-8-O-Beta-D-Glucopyranoside (A8G) were safe RIPK1 inhibitors based on pharmacological characterization and toxicity studies. Additionally, the potential energy of the candidate AQs with RIPK1 was greater than that of the reference ligand, necrostatin-1. MD simulations also showed that the candidate AQs could bind stably to RIPK1 in the natural environment. Rheochrysin and A8G are safe and effective anthraquinones that inhibit the RIPK1 protein. This research takes a first step toward developing RIPK1 inhibitors by screening AQs that have the potential to be more effective than the reference ligand necrostatin-1. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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19 pages, 4498 KiB

Open AccessArticle

Influence of the Extraction Solvent and of the Altitude on the Anticancer Activity of Lebanese Eucalyptus camaldulensis Extract Alone or in Combination with Low Dose of Cisplatin in A549 Human Lung Adenocarcinoma Cells

by Mohamad Nasser, Amal A. Alyamani, Anis Daou, Malak Nasser, Zahraa Saad, Akram Hijazi, Marc Maresca and Marc Nasser

Processes 2022, 10(8), 1461; https://doi.org/10.3390/pr10081461 - 26 Jul 2022

Cited by 3 | Viewed by 1463

Abstract

Background: Lung cancer is the second most common cancer worldwide. Eucalyptus plant extract has been shown to have anti-neoplastic effects. We investigated the antitumor effect of ethanolic and aqueous extracts of Eucalyptus camaldulensis collected at different altitudes on A549. In addition, we evaluated [...] Read more.

Background: Lung cancer is the second most common cancer worldwide. Eucalyptus plant extract has been shown to have anti-neoplastic effects. We investigated the antitumor effect of ethanolic and aqueous extracts of Eucalyptus camaldulensis collected at different altitudes on A549. In addition, we evaluated the additive effect of its combination with low-dose cisplatin (CDDP). Methods: Qualitative and quantitative analyses of secondary metabolites present in the plants were carried out. The antioxidant and cytotoxic activities of the different extracts on A549 were evaluated using the 2.2-diphenyl-1-picrylhydrazyl radical scavenging activity and neutral red assay, respectively. The cytotoxic effect of the combination of certain extract concentrations with low-dose CDDP on A549 cells was studied. Results: In the Ethanoic extract, a higher number of active substances and antioxidant activities were observed. The four E. camaldulensis extracts showed cytotoxic activity on A549 cells, with a higher cytotoxicity for the Ethanoic extract and the sea-level altitude species. Moreover, the dual exposure of cells to both E. camaldulensis extracts and a low dose of Cisplatin showed an additional cytotoxic effect on A549 cells in certain concentrations. Conclusions: This study opens novel therapeutic options in combinational therapies of Eucalyptus camaldulensis with low-dose CDDP for the treatment of adenocarcinoma cells of human lungs. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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17 pages, 6729 KiB

Open AccessArticle

The Ameliorative Role of Hibiscetin against High-Fat Diets and Streptozotocin-Induced Diabetes in Rodents via Inhibiting Tumor Necrosis Factor-α, Interleukin-1β, and Malondialdehyde Level

by Sadaf Jamal Gilani, May Nasser Bin-Jumah, Fahad A. Al-Abbasi, Fatima M. Albohairy, Muhammad Shahid Nadeem, Mohammed Muqtader Ahmed, Sami I. Alzarea and Imran Kazmi

Processes 2022, 10(7), 1396; https://doi.org/10.3390/pr10071396 - 18 Jul 2022

Cited by 7 | Viewed by 1910

Abstract

Hibiscetin, as one of the main bioactive constituents of Hibiscus sabdariffa, has many pharmacological activities, but its antihyperglycemic activity has not been fully interpreted yet. The current research was developed from this perspective. The study intended to appraise the antidiabetic capability of [...] Read more.

Hibiscetin, as one of the main bioactive constituents of Hibiscus sabdariffa, has many pharmacological activities, but its antihyperglycemic activity has not been fully interpreted yet. The current research was developed from this perspective. The study intended to appraise the antidiabetic capability of hibiscetin in a high-fat diet (HFD) and streptozotocin (STZ; 50 mg/kg, intraperitoneally)-induced diabetes in an experimental animal. The efficiency of hibiscetin at 10 mg/kg in an “HFD/STZ model” remedy in rats with experimentally caused diabetes was explored for 42 days. The efficacy of hibiscetin was observed on several diabetes parameters. The average body weight and an array of biochemical markers were determined, including blood glucose, insulin, total protein (TP), lipid profile, aspartate aminotransferase (AST), alanine aminotransferase (ALT), IL-6, IL-1β, tumor necrosis factor-α (TNF-α), adiponectin, leptin, resistin, malondialdehyde (MDA), catalase (CAT), glutathione (GSH), and superoxide dismutase (SOD). The antidiabetic benefits of hibiscetin were proven by a substantial reduction in blood glucose, lipid profile (TC and TG), total protein, IL-6, IL-1β, MDA, TNF-α, leptin, adiponectin, ALT, and AST in the therapy group compared to the diabetic disease standard. Furthermore, hibiscetin therapy also reversed the lowered levels of insulin, resistin, GSH, SOD, and CAT in diabetic rats. It was determined that hibiscetin may be beneficial in terms of reducing diabetes problems due to its effects on both oxidative stress and inflammation and that more research for this design should be conducted. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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12 pages, 1606 KiB

Open AccessArticle

Preparation of Aqueous Propolis Extracts Applying Microwave-Assisted Extraction

by Dovaldė Juodeikaitė, Modestas Žilius and Vitalis Briedis

Processes 2022, 10(7), 1330; https://doi.org/10.3390/pr10071330 - 07 Jul 2022

Cited by 6 | Viewed by 2474

Abstract

Water-based propolis extracts usually contain up to 10-fold lower quantities of active ingredients due to poor solubility in water of propolis bioactive compounds when compared with ethanol-based extracts. Since ethanol-based extracts are of limited use, water-based extracts are preferred nowadays. The application of [...] Read more.

Water-based propolis extracts usually contain up to 10-fold lower quantities of active ingredients due to poor solubility in water of propolis bioactive compounds when compared with ethanol-based extracts. Since ethanol-based extracts are of limited use, water-based extracts are preferred nowadays. The application of alternative extraction techniques should be evaluated to improve extraction efficiency. Aqueous propolis extracts were prepared using purified water and propylene glycol, 2-hydroxypropyl-beta-cyclodextrin and sodium bicarbonate aqueous solutions. A microwave-assisted extraction method was applied in cycles. The total concentration of hydroxycinnamic acids in aqueous propolis extract produced by four extraction cycles was determined to be 1502.1 ± 130.1 μg/mL and 20% propylene glycol, 10% 2-hydroxypropyl-beta-cyclodextrin and 5% sodium bicarbonate aqueous solutions, increasing the total concentration of hydroxycinnamic acids by 1.6, 1.7 and 1.9-fold, respectively. An application of microwave-assisted extraction method and the procedure of repeating extraction cycles reliably increased the quantity of hydroxycinnamic acids in aqueous propolis extracts. Similarly, the presence of propylene glycol, 2-hydroxypropyl-β-cyclodextrin and sodium bicarbonate increased the concentration of the hydroxycinnamic acids in propolis extracts. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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11 pages, 7423 KiB

Open AccessArticle

Nitric Oxide-Releasing NO–Curcumin Hybrid Inhibits Colon Cancer Cell Proliferation and Induces Cell Death In Vitro

by Adel Hidmi, Mahmoud Alzahayqa, Sharihan Erikat, Raghad Bahar, Lamia Hindi, Nawaf Al-Maharik and Zaidoun Salah

Processes 2022, 10(5), 800; https://doi.org/10.3390/pr10050800 - 19 Apr 2022

Cited by 1 | Viewed by 1829

Abstract

Cancer is a leading cause of death worldwide, and most of the currently available drugs for cancer treatment have limited potential. Natural products and their relatives continue to represent a very high percentage of the drugs used for cancer treatment. Curcumin is one [...] Read more.

Cancer is a leading cause of death worldwide, and most of the currently available drugs for cancer treatment have limited potential. Natural products and their relatives continue to represent a very high percentage of the drugs used for cancer treatment. Curcumin is one of several natural drugs that has recently attracted much attention due to its putative cancer-preventive and anticancer properties. As well, Nitric Oxide (NO) holds a great potential for NO-based treatments for a wide variety of diseases. Here, for the first time, we tested the anti-cancer activities of an NO–Curcumin hybrid, hypothesizing that by joining the effects of curcumin and NO in one compound, the hybrid compound would be more potent than curcumin alone in treating colon cancer. To compare the anti-cancer activities of curcumin and NO–curcumin, we treated different colon cancer cell lines with either curcumin or NO–curcumin and tested their effects on cell proliferation and death. Our results show that NO–curcumin is more effective in reducing cell proliferation and increasing cell death when compared to curcumin. In addition, NO–curcumin has a lower IC50 compared to curcumin. Altogether, our results demonstrate for the first time that an NO–curcumin hybrid has more potent anti-cancer activity compared to curcumin alone, making it a potential future treatment for cancer and perhaps other diseases. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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13 pages, 2037 KiB

Open AccessArticle

Cedrus atlantica (Endl.) Manetti ex Carrière Essential Oil Alleviates Pain and Inflammation with No Toxicity in Rodent

by Omkulthom Al Kamaly, Asmaa Saleh, Aisha Al Sfouk, Ashwag S. Alanazi, Mohammad Khalid Parvez, Driss Ousaaid, Amine Assouguem, Hamza Mechchate and Mohamed Bouhrim

Processes 2022, 10(3), 581; https://doi.org/10.3390/pr10030581 - 17 Mar 2022

Cited by 7 | Viewed by 2979

Abstract

Cedrus atlantica (Endl.) Manetti ex Carrière is an endemic tree with spiritual value, and it was used since immemorial time in folk medicine. The present study aims to evaluate the anti-inflammatory (carrageenan-induced paw edema and formalin tests) and analgesic effects (hot plate and [...] Read more.

Cedrus atlantica (Endl.) Manetti ex Carrière is an endemic tree with spiritual value, and it was used since immemorial time in folk medicine. The present study aims to evaluate the anti-inflammatory (carrageenan-induced paw edema and formalin tests) and analgesic effects (hot plate and acetic acid writhing tests) of the cedarwood essential oil, as well as inspect any toxicity (acute toxicity), using several in vivo assays. Following the acetic acid writhing test and the hot plate test, the EO presented an excellent analgesic effect compared to the controls, especially with the dose of 50 mg/kg. Similar results were found while assessing the anti-inflammatory potential in the carrageenan-induced paw edema and formalin assays. The acute toxicity assessment and the subsequent monitoring of the animals, the biochemical analysis, and the relative organ weight, demonstrated a total safety of the EO. The GC/MS analysis of the composition revealed that the major compounds contained in this EO are beta-himachalene (51.95%), followed by alpha-himachalene (15.82%), and gamma-himachalene (12.15%). This study supports the usage of this tree EO to alleviate pain and inflammation. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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23 pages, 10322 KiB

Open AccessArticle

Multi-Phase In Silico Discovery of Potential SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors among 3009 Clinical and FDA-Approved Related Drugs

by Eslam B. Elkaeed, Hazem Elkady, Amany Belal, Bshra A. Alsfouk, Tuqa H. Ibrahim, Mohamed Abdelmoaty, Reem K. Arafa, Ahmed M. Metwaly and Ibrahim H. Eissa

Processes 2022, 10(3), 530; https://doi.org/10.3390/pr10030530 - 07 Mar 2022

Cited by 31 | Viewed by 3050

Abstract

Proceeding our prior studies of SARS-CoV-2, the inhibitory potential against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) has been investigated for a collection of 3009 clinical and FDA-approved drugs. A multi-phase in silico approach has been employed in this study. Initially, a molecular fingerprint experiment [...] Read more.

Proceeding our prior studies of SARS-CoV-2, the inhibitory potential against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) has been investigated for a collection of 3009 clinical and FDA-approved drugs. A multi-phase in silico approach has been employed in this study. Initially, a molecular fingerprint experiment of Remdesivir (RTP), the co-crystallized ligand of the examined protein, revealed the most similar 150 compounds. Among them, 30 compounds were selected after a structure similarity experiment. Subsequently, the most similar 30 compounds were docked against SARS-CoV-2 RNA-dependent RNA polymerase (PDB ID: 7BV2). Aloin 359, Baicalin 456, Cefadroxil 1273, Sophoricoside 1459, Hyperoside 2109, and Vitexin 2286 exhibited the most precise binding modes, as well as the best binding energies. To confirm the obtained results, MD simulations experiments have been conducted for Hyperoside 2109, the natural flavonoid glycoside that exhibited the best docking scores, against RdRp (PDB ID: 7BV2) for 100 ns. The achieved results authenticated the correct binding of 2109, showing low energy and optimum dynamics. Our team presents these outcomes for scientists all over the world to advance in vitro and in vivo examinations against COVID-19 for the promising compounds. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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Review

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10 pages, 942 KiB

Open AccessFeature PaperReview

Pharmacotechnological Advances for Clinical Translation of Essential Oils for the Treatment of Pain and Agitation in Severe Dementia

by Damiana Scuteri, Chizuko Watanabe, Shinobu Sakurada, Kengo Hamamura, Tsukasa Sakurada, Paolo Tonin, Giacinto Bagetta and Maria Tiziana Corasaniti

Processes 2022, 10(7), 1340; https://doi.org/10.3390/pr10071340 - 09 Jul 2022

Cited by 3 | Viewed by 1954

Abstract

The demand for natural products is steadily increasing, and pharmacotechnological engineering is needed to allow rigorous investigation of their efficacy and safety in clinical conditions representing still unmet needs. Among aged patients affected by dementia, up to 80% of residents in nursing homes [...] Read more.

The demand for natural products is steadily increasing, and pharmacotechnological engineering is needed to allow rigorous investigation of their efficacy and safety in clinical conditions representing still unmet needs. Among aged patients affected by dementia, up to 80% of residents in nursing homes suffer from chronic pain and 97% from fluctuant neuropsychiatric symptoms (NPS), of which the most challenging is agitation. It is, at least in part, due to undertreated pain and treated with antipsychotics almost doubling the risk of death. In the frame of a scoping review assessing the existence of essential oils undergoing engineering pharmacotechnological processes using solid lipid nanoparticle delivery systems for clinical translation in pain and/or neuropsychiatric symptoms of dementia following the Preferred Reporting Items for Systematic reviews and Meta-Analyses extension for Scoping Reviews (PRISMA-ScR), here we identified that the sole essential oil engineered to overcome the criticisms of aromatherapy clinical trials in pain and dementia is the essential oil of bergamot (BEO). Therefore, we present the process leading to the actually ongoing randomized, double-blind, placebo-controlled NCT04321889 clinical trial to assess the efficacy and safety of intervention with bergamot in the management of agitation and pain in severe dementia to be followed also for the proof of concept of efficacy and safety of other essential oils. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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17 pages, 325 KiB

Open AccessReview

An Overview of Herbal Medicines for Idiopathic Pulmonary Fibrosis

by Pavitra Murthy, Nur Adania Shaibie, Chooi Ling Lim, Anna Pick Kiong Ling, Soi Moi Chye and Rhun Yian Koh

Processes 2022, 10(6), 1131; https://doi.org/10.3390/pr10061131 - 06 Jun 2022

Cited by 3 | Viewed by 8397

Abstract

Idiopathic pulmonary fibrosis (IPF) is a progressive interstitial lung scarring condition with the histological characteristic of typical interstitial pneumonia. Injury to alveolar epithelial cells is a critical precursor in the pathogenesis of this disease. The prevalence of IPF is growing exponentially, with substantial [...] Read more.

Idiopathic pulmonary fibrosis (IPF) is a progressive interstitial lung scarring condition with the histological characteristic of typical interstitial pneumonia. Injury to alveolar epithelial cells is a critical precursor in the pathogenesis of this disease. The prevalence of IPF is growing exponentially, with substantial morbidity and mortality rates increasing the burden on economic healthcare costs. A multidisciplinary approach for diagnosis is used to rule out the alternative causes of interstitial lung disease. Pirfenidone and nintedanib, two innovative antifibrotic medicines introduced in recent years, have provided therapeutic benefits to many IPF patients, and several IPF medications are in the early phases of clinical trials. However, available medications can cause unpleasant symptoms such as nausea and diarrhoea. More efforts have been made to uncover alternative treatments towards a more personalised patient-centred care and hence improve the outcomes in the IPF patients. Through a multi-level and multi-target treatment approach, herbal medicines, such as Traditional Chinese Medicine (TCM), have been identified as revolutionary medical treatment for IPF. Due to their natural properties, herbal medicines have shown to possess low adverse effects, stable therapeutic impact, and no obvious drug dependencies. Herbal medicines have also shown anti-inflammatory and anti-fibrotic effects, which make them a promising therapeutic target for IPF. A growing number of formulas, herbal components, and various forms of Chinese herbal medicine extracts are available for IPF patients in China. This review summarises the role of herbal medicines in the prevention and treatment of IPF. Full article

(This article belongs to the Special Issue Natural Products for Drug Discovery and Development)

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