Natural Products Journal, The - Volume 16, Issue 3, 2026

The investigation of computational techniques to forecast the bioactivity of natural substances has been spurred by the growing interest in utilizing their medicinal potential. A branch of artificial intelligence called deep learning (DL) has been particularly useful for predicting outcomes in a variety of fields, such as bioactivity prediction and drug discovery, by evaluating large amounts of complex data. An overview of current developments in the application of deep learning techniques to the prediction of natural chemical bioactivity has been presented in this article. The advantages provided by deep learning approaches, such as convolutional neural networks (CNNs), recurrent neural networks (RNNs), and graph neural networks (GNNs), have been highlighted, and the difficulties connected with conventional methods of bioactivity prediction have been examined. Moreover, a variety of molecular representations—such as molecular fingerprints, graph representations, and molecular descriptors—that are fed into deep learning models have been studied. Additionally, included in this study is the integration of many data sources, including omics data, chemical structures, and biological tests, to enhance the precision and resilience of bioactivity prediction models. Furthermore, this review covers the uses of deep learning in target prediction, virtual screening, and poly-pharmacology study of natural substances. The paper concludes by discussing the field's present issues and potential paths forward, such as the requirement for standardized benchmark datasets, the interpretability of deep learning models, and the incorporation of experimental validation techniques. All things considered, this study sheds light on the most recent developments in deep learning techniques for estimating the bioactivity of natural substances and their possible effects on drug development and discovery.

Aloe vera, a drought-resistant succulent, is renowned for its wide-ranging medicinal properties. It has significant health benefits, including anticancer, wound and burn healing, hypoglycemic, gastroprotective, antifungal, and antiinflammatory properties. These properties have led to its use in various commercial applications, particularly in skincare, cosmetics, and medicinal products. Additionally, Aloe vera is increasingly employed as an edible coating for fruits and vegetables, providing a natural alternative to postharvest chemical treatments. This review highlights Aloe vera's diagnostic properties and diverse applications, focusing on its rich polysaccharides, enzymes, vitamins, and minerals composition. Advances in analytical chemistry are enhancing the chemical characterization of Aloe vera, promising more information and broader applications shortly. The study also explores the plant's processing into juice, concentrate, and powder forms, underscoring its extensive use in pharmaceuticals, cosmetics, and functional foods, particularly for its antioxidant and anti-inflammatory benefits.

Breast cancer remains a significant health concern worldwide, prompting extensive research into alternative therapies, such as herbal medicine. This review paper will provide insight into the potential of four herbal remedies, namely Thymus vulgaris (thyme), Hibiscus, Artemisia annua (sweet wormwood), and Moringa oleifera, in the management of breast cancer. Thymus vulgaris exhibits anti-cancer properties through its bioactive compounds, including thymol and carvacrol, which demonstrate cytotoxic effects against breast cancer cells. Hibiscus extracts have been shown to inhibit breast cancer cell proliferation, induce apoptosis, and suppress tumor growth by targeting various molecular pathways. Artemisia annua, particularly its active component artemisinin, exhibits promising anti-cancer effects through the induction of apoptosis, inhibition of angiogenesis, and modulation of cell cycle progression in breast cancer cells. Additionally, Moringa oleifera, rich in bioactive compounds like quercetin and kaempferol, exhibits anti-cancer properties by inhibiting cell proliferation, inducing apoptosis, and suppressing metastasis in breast cancer. These herbal remedies offer potential avenues for further investigation as adjunct therapies or standalone treatments for breast cancer management. However, rigorous clinical trials are warranted to elucidate their efficacy, safety profiles, and optimal dosages for clinical use.

Quzhiqiao is a Chinese herbal medicine widely used in Zhejiang Province of China, which originates from the cultivar Citrus aurantiun ‘Changshanhuyou’, named Changshanhuyou in Chinese. Citrus aurantiun ‘Changshanhuyou’ is a botanical variety of C. aurantium L., which is obtained after long-term domestication. It belongs to the Rutaceae family and mainly grows in Changshan County, Zhejiang Province, China. Quzhiqiao is an authentic Chinese medicinal material in the Zhejiang area with various pharmacological and curative effects. A comprehensive review and in-depth analysis of scientific literature on Quzhiqiao was conducted, utilizing diverse electronic databases and additional sources. This review provides a comprehensive overview of its chemical components, standardized quality control, pharmacological activity, and mechanism of action, which also outlines future perspectives, highlighting the necessity for further research for harnessing the potential of the therapeutic use of Quzhiqiao.

Urolithiasis is a condition where kidney stones exit through the renal pelvis, causing chronic pain. Kidney stones are usually formed due to the deposition of calcium and oxalate crystals. It is known to be a prevalent health condition that affects a large portion of the global human population. Inopportunely, no medications that show effective prevention of urolithiasis are currently available. Extensive research has highlighted the significant role of commensal microbes in regulating host oxalate homeostasis and oxalate-associated pathological conditions. However, limited knowledge of the pathophysiology of urolithiasis poses difficulties in designing target-based therapeutics. Growing evidence suggests the role of gut microbiota and probiotics in helping reduce the disease burden. Understanding the intricate relationship between gut-associated microbiota and its host symbiosis reveals the therapeutic potential of specific bacteria to prevent and/or treat such metabolic diseases. Oxalobacter formigenes, a bacterium, is considered crucial for degrading dietary oxalates through the oxalyl-CoA decarboxylase enzyme. The absence of this enzyme leads to hyperoxaluria and calcium oxalate urolithiasis, underscoring the impact of microbiota on kidney stone formation. Studies on the urinary microbiome, including those focusing on Oxalobacter formigenes, Lactobacillus, Bifidobacterium, Eubacterium lentum, Enterococcus faecalis, and Escherichia coli, elucidate the metabolism of dietary oxalates, providing a novel approach to kidney stone management. This review aims to consolidate the present information on the urinary microbiome, aetiology, pathogenesis, and disease prevention.

Research has been carried out regarding the benefits and influence of saffron and its derivatives on skin health. Crocin from Crocus sativus L., Gardenia jasminoides, and Nyctanthes arbor-tristis, and safranal from Crocus sativus L. might alleviate skin aging effects. This literature review discusses the mechanism of crocin and safranal as anti-inflammatory agents in reversing oxidative stress and improving aging effects on the skin. Based on the literature review, crocin and safranal have strong antioxidant capacity. The mechanism that allows crocin to reduce oxidative stress is by directly neutralizing reactive oxygen species in human dermal fibroblasts and modifying keratinocyte O-linked glycobiology in human keratinocytes. Crocin also increases skin thickness and protects against blue light stress; its derivative, crocetin, could act like melatonin. Meanwhile, safranal also has a potential mechanism for alleviating skin aging in the form of nanoparticles (liposome and solid nanoparticles) or pure safranal through inhibiting dermal enzymes that are involved in the process of skin aging, such as elastase, collagenase, and hyaluronidase.

The lack of melanin-producing cells in the epidermis causes white patches to develop in vitiligo, a chronic skin disorder. Although vitiligo seldom causes physical injury, it can have serious psychological and social consequences, such as diminished self-confidence and feelings of inadequacy. While there is no known cure for vitiligo, there are several treatments that can help control the illness and lessen its impact on people's lives. In this review, we take a look at the literature on phytoconstituents and plant extracts as prospective therapeutic agents for vitiligo. Traditional medicine has a long history of using plant extracts for the treatment of many ailments, including skin diseases. The pharmacological effects of natural bioactive substances are diverse, including antioxidant, anti-inflammatory, and immunomodulatory capabilities. For this reason, they hold great promise as a vitiligo cure.

Breast cancer, a pervasive global malignancy, is anticipated to undergo a significant increase by 2040. Despite the conventional armamentarium of treatments including chemotherapy, radiation therapy, and surgery, the intricate landscape of breast cancer, characterized by its multifaceted surface receptors and signalling pathways, presents formidable challenges to treatment efficacy. Epigallocatechin-3-gallate (EGCG), extracted from Camellia sinensis, has emerged as a subject of interest due to its robust antioxidative properties stemming from its chemical structure. EGCG exerts its effects on pivotal stages of tumour growth and proliferation by modulating key signalling pathways such as MAPK, PI3K, NFkB, and ERK1/2 influencing apoptosis and cell cycle regulation. Clinical trials have provided insights into EGCG's potential impact on breast cancer such as mammographic density and pharmacokinetics, indicating its potential as a potent therapeutic agent. Moreover, when administered with conventional chemotherapy, EGCG demonstrates synergistic effects, enhancing therapeutic outcomes. Nevertheless, further research is warranted to validate the safety and efficacy of EGCG in breast cancer prevention and treatment.

The present review comprehensively explores an overview of a versatile essential oil from genus Lavandula. Oil finds wide application in the aromatherapy and cosmetic industry. This paper emphasizes the chemical constituents of the oil that are responsible for the diverse therapeutic applications. Various extraction techniques, such as steam distillation, hydro distillation, supercritical liquid extraction and ultrasound assisted extraction are discussed. Also the article elucidates the mechanism of action that explains the therapeutic application of the oil in microbial infections, oxidative stress and neurodegenerative diseases. This review also extensively discusses the preclinical and clinical studies of the use of the oil for the management or treatment of psoriasis, depression, wound, anxiety, Alzheimer’s disease, myocardial infarction, acute lung injury and acute inflammation. Additionally, the article highlights granted patents and the novel formulation strategies such as hydrogels, nanofibers, emulsions and nanoparticles used to enhance the bioavailability and the targeted delivery of the oil. The review also provides future perspectives, emphasizing the need for further research for harnessing the potential of lavender oil.