PHYTONutrients

The effect of crocin on the proliferation, inflammation, drug synergism, and angiogenesis in breast cancer

Seyed hossein Shahcheraghi — 2025-01-14

Radiation, chemotherapy, and surgery are common treatments for breast cancer. These approaches, however, could only improve the odds of surviving. Using herbal medicines like crocin is now necessary to improve cancer treatment, particularly for breast cancer. According to research, crocin inhibits the growth of cancerous cells while having no effect on the development of healthy cells. By eating this substance, the side effects of cancer chemotherapy are also reduced. Thus, this review delves into the effects of crocin on breast cancer, encompassing anti-angiogenesis, drug synergism, proliferation, and inflammation. Crocin decreases the expression of CD34 in tumor tissues, leading to anti-angiogenesis. Furthermore, the anti-angiogenic effect of crocin can hinder vascular endothelial cell proliferation, migration, and tubule formation in vitro, as well as tumor cell proliferation and reduction in microvascular density in vivo. Also, crocin increases the sensitivity of PTX in breast cancer cell lines.

Antioxidant Assays in Phytonutrient Research: Translating Laboratory Innovations into Practical Applications

Salman Ahmed — 2025-01-27

Background: There is great promise for improving nutrition and health thanks to phytonutrients' antioxidant qualities and health advantages. Their capacity to combat oxidative stress and associated illnesses emphasizes the importance of precisely evaluating their antioxidant characteristics. Objective: This study concludes by providing a comprehensive and critical critique of the current approaches to measure the antioxidant activity of phytonutrients. It dives into the fundamentals, benefits, drawbacks, and most recent developments of commonly used antioxidant assays, giving the reader a comprehensive grasp of the topic. This recapitulation of the review's goal in the end reinforces the reader's primary takeaway. Methods: Research on several antioxidant tests, such as FRAP, ORAC, DPPH, and ABTS, is consolidated in this review. It looks at each assay's performance traits, technological advances, and techniques. The review also assesses the incorporation of many assays to thoroughly examine phytonutrient potency and its uses in the food industry and nutritional science. Results: The review shows how antioxidant tests have advanced significantly, improving sensitivity, accuracy, and physiological relevance. It demonstrates how these tests can be used practically to guarantee food quality, create supplements, and offer nutritional advice. The paper also lists the difficulties today, including the intricacy of antioxidant mechanisms, test variability, and the requirement for assay standardization. The practical value of the research is emphasized by highlighting the significance of antioxidant tests for quality assurance, adulteration detection, and shelf life extension in the food business. Discussion: Scientists, doctors, and business experts interested in evaluating and applying phytonutrients will find this review helpful. It emphasizes how crucial it is to improve antioxidant testing to ascertain the possible health advantages and therapeutic uses of phytonutrients. The review highlights the need for increased test sensitivity, accuracy, and relevance while discussing the benefits and drawbacks of the available techniques. It draws attention to the importance of strong and trustworthy antioxidant tests to maximize the use of phytonutrients in food quality control and pharmaceutical research. Prospects: Future directions seek to address the challenges discovered through the development of multidisciplinary research and testing technologies. Novel approaches will advance our knowledge of phytonutrient potency and aid in developing medicines and nutraceuticals. This study highlights the significance of trustworthy assays for understanding and utilizing phytonutrients, providing academics and professionals in the business with vital insights.

MicroRNAs in the anti-cancer effects of Ginsenosides: A Systematic Review

Elham Hasheminasabgorji — 2025-05-26

This systematic review highlights the pivotal functions of ginsenosides in cancer treatment through miRNA regulation. Ginsenosides, bioactive herbal compounds derived from ginseng, exhibit significant anti-cancer properties through mechanisms including inhibition of cell proliferation, epithelial-to-mesenchymal transition (EMT), metastasis, invasion, and induction of autophagy and apoptosis. MicroRNAs (miRNAs), small non-coding RNAs, play critical roles in gene regulation and have emerged as potential diagnostic, prognostic, and therapeutic targets in various cancers. Ginsenosides influence miRNA expression, underexpressing oncogenic miRNAs and overexpressing tumor suppressor miRNAs, thereby exerting their anti-cancer effects. The literature review covered studies from 2011 to 2021 sourced from PubMed, Scopus, Cochrane Library, and Web of Science, adhering to the PRISMA guidelines. Eligible studies were screened, resulting in the selection of 26 preclinical studies. These studies demonstrate that ginsenosides modulate the expression of various miRNAs, contributing to anti-tumorigenic activities across different cancer types, including glioma, non-small cell lung cancer, breast cancer, acute leukemia, hepatocellular carcinoma, ovarian cancer, medulloblastoma, prostate cancer, liver cancer, oral squamous cell carcinoma, retinoblastoma, and gallbladder cancer. By influencing miRNA pathways, ginsenosides can inhibit tumor growth, migration, invasion, and induce apoptosis, highlighting their therapeutic potential in oncology.

In Silico Evaluation of Daechualkaloid A Maltoxazine as a Potential Acetylcholinesterase Inhibitor for Alzheimer's Disease: A Docking, DFT, and SwissADME-Based Study

Muhammad Mujtaba — 2025-06-19

Abstract

Daechualkaloid A Maltoxazine, a naturally occurring alkaloid, is a known medicinal plant used in Asia traditional medicine for different diseases. In this study, we performed density functional theory (DFT) calculations using the Gaussian 09W software package at the level of B3LYP using 6-311G** basis set and molecular docking for determining the inhibitory potential of Daechualkaloid A Maltoxazine against Alzheimer’s disease targets. The HOMO and LUMO calculated values came out as -5.622 and -1.415 respectively with the energy gap of 4.207, which shows that the compound has stable configuration. The molecular docking against acetylcholinesterase (AChE, PDB ID: 1EVE) showed a docking score of -8.6 kcal/mol. The results also showed that GLY119 and SER200 form a hydrogen bond with the ligand. Furthermore, the SwissADME study revealed good physicochemical properties of the compound, having a molecular mass of 179.22 g/mol. The compound also exhibited optimal lipophilicity, water solubility, and gastrointestinal absorption properties. Similarly, it can pass through blood brain barrier and adhere almost to all druglikeness filters including the Lipinski rule of five. These findings suggest that Daechualkaloid A Maltoxazine could be a potential candidate for further experimental validation in Alzheimer’s disease drug development and other related diseases

Computational Characterization of Alkaloid RW47 Venoterpine: DFT, Drug-Likeness, and Target Prediction Insights for Therapeutic Potential

Muhammad Mujtaba — 2025-08-03

Abstract

Venoterpine (ARV) is a naturally occurring alkaloid with an underexplored pharmacological profile that warrants systematic investigation for therapeutic applications. The current study employed multi-faceted in-silico approaches to investigate the potential of ARV comprehensively. The SwissADME analysis showed satisfactory physicochemical properties and good water solubility and lipophilic properties. Additionally, the compound exhibited favorable pharmacokinetic properties, having high gastrointestinal absorption, the ability to cross the blood-brain barrier, non-substrate status for P-glycoprotein (P-gp), and no inhibition of cytochrome P450 enzymes. The compound also showed adherence to different druglikeness filters, including Lipinski’s rule of five, and predicted an excellent medicinal chemistry. The DFT computations were performed at the B3LYP level and at a 6-311G∗∗ basis set, which calculated ionization potential -6.6537 eV, electron affinity -0.6989 eV, and 5.9548 eV energy gap, suggesting a stable nature of the compound inside the biological system. The dipole moment of 3.6290 Debye suggests potential for polar interaction and influencing its solubility, while the electrophilicity index of 2.2696 indicates moderate reactivity. In silico target prediction identified probable biological targets of ARV, predicting potential interactions with oxidoreductases (33%), cytochrome P450 enzymes (13%), kinases (13%), lyases (20%), membrane receptors (6.7%), and unspecified proteins (6.7%). The integrated insights from SwissADME, DFT analysis, and target prediction provide a holistic picture of ARV's potential as a bioactive molecule and warrant further experimental investigation.

Daidzein attenuates inflammation and pain via TRPV1/ERK/COX-2 pathway modulation: insights from computational and in vivo studies

Ashraf Ullah Khan — 2025-09-29

The animal and computational studies were conducted to elucidate the anti-inflammatory and analgesic potential of the Daidzein (isoflavone in nature). The molecular docking of the Daidzein was commenced against the inflammatory and analgesic targets i.e., COX-2 (Cyclooxygenase-2), ERK (Extracelluar receptor kinase), and TRPV1 (Transient receptor Potential Vanilloid 1) protein. The molecular docking was followed by the molecular dynamic (MD) simulation assess the dynamic stability of the complexes over time. Following MD simulation, the binding free energy calculations were conducted to determine the thermodynamic binding affinity. After the computational studies, the results were validated using the acetic acid-induced writhing and formalin-induced models. The molecular docking of the Daidzein showed multiple hydrophilic and hydrophobic interactions. The MD simulation analysis showed that the Daidzein_COX-2, Diadizein_ERK, and Daidzein_TRPV1 complex showed that complexes remains stable using RMSD (Root mean square deviation), RMSF (Root mean square fluctuations), RoG (Radius of Gyration), SASA (Solvent accessible surface area) and hydrogen bond analysis. The binding free energy calculations using MM-PBSA (Molecular Mechanics Poisson-Boltzmann Surface Area) and MM-GBSA Molecular Mechanics Generalized-Born Surface Area) revealed favorable binding free energy and the total energy of the system remains negative. Furthermore, the Daidzein showed marked reduction in the writhing movement and increased the pain threshold. Similarly, the Daidzein also evidently reduced the Formalin-induced biphasic pain response in animals when the results were compared with the Disease control. In conclusion, the Daidzein portrayed promising anti-inflammatory and analgesic activities using computational and animal studies, however, additional studies will be required to employ it clinically.

Molecular Docking and Antileishmanial Potential of Isolated Compounds from Asparagus gracilis

Muhammad Talha — 2025-11-11

Background: Leishmaniasis remains a neglected tropical disease with high global disease burden and limited safe therapeutic options. Medicinal plants offer an important source of bioactive compounds for drug development.

Objective: This study aimed to isolate and characterize bioactive compounds from Asparagus gracilis and evaluate their antileishmanial potential using both in vitro and in silico approaches.

Methods: The plant was shade-dried, extracted with methanol, and fractionated using solvents of increasing polarity. Bioactive fractions were subjected to column chromatography, and compounds were characterized by proton nuclear magnetic resonance (^1H-NMR). Antileishmanial activity was assessed against Leishmania tropica promastigotes using the MTT assay. Molecular docking was performed against leishmanolysin GP63 (PDB: 1LML) using MOE software.

Results: The ethyl acetate fraction displayed the highest antileishmanial activity with an IC₅₀ value of 13.5 µg/mL. Ferulic acid was isolated at 4% ethyl acetate–n-hexane solvent system and identified as the major bioactive compound. The compound exhibited dose-dependent inhibition of L. tropica promastigotes with an IC₅₀ of 11.1 µg/mL. Docking studies revealed strong binding affinity with GP63, showing four hydrogen bonds and a binding energy of −5.9 kcal/mol.

Conclusion: The results suggest that ferulic acid from A. gracilis exhibits promising antileishmanial activity. This compound can serve as a potential lead for the development of new antileishmanial agents.

Antidiabetic effect of Tryptophan, Nuciferin, and isoquercetin in Lotus rhizome

Damean De silva — 2025-11-18

The antidiabetic property of Nelumbo nucifera rhizome, a medicinal food used to manage diabetes mellitus in Sri Lankan native medicine has not been scientifically explained yet. The Lotus rhizome is found to compose several medicinally active compounds with anti-diabetic properties, including Betulinic acid, Tryptophan, Nuciferin, isoquercetin, Rutin, β- Sitosterol, Stigmasterol, and Fibre. A narrator review was conducted to identify the scientific basis of the antidiabetic property with the explanation of the molecular level mechanisms of glucose homeostasis of these medicinally active components. This article reviews the bio-physiological mechanisms of glucose homeostasis by Tryptophan, Nuciferin, and isoquercetin A literature search was done in PubMed and Google Scholar databases using different combinations of the search terms “Nelumbo nucifera rhizome”, “Lotus rhizome”, “phytochemicals”, “antidiabetic effect”, “hypoglycaemic effect”, “Tryptophan”, “Nuciferin”, “isoquercetin” and “molecular mechanism”. Tryptophan is found to reduce blood glucose levels via five identified mechanisms, namely, inhibiting intestinal glucose absorption, inhibiting liver gluconeogenesis, improving insulin resistance, increasing insulin secretion in the pancreas, and enhancing glucose uptake in adipocytes. Nuciferin can improve blood glucose by stimulating the closure of Adenosine Triphosphate dependent potassium (K-ATP) channels and triggering insulin release. Isoquercetin can inhibit α-glucosidase in the small intestine and regulate the expression of mRNA which codes insulin resulting in increased insulin release. This review explains to the medical practitioners of various medical practices the scientific basis of the antidiabetic effect of lotus rhizome allowing them to utilize it as a medicinal food for the benefit of diabetic patients under their care.