Integrated in silico and experimental evaluation of ergosterol from Pleurotus membranaceus against lung cancer

Integrated in silico pharmacology of Pleurotus ostreatus-derived bioactive compounds targeting EGFR using network pharmacology and molecular

Phytochemical Profiling with Biological Validation Reveals Therapeutic Effect of Vincetoxicum capparidifolium

The present research discusses the phytochemical composition, anti-inflammatory, antidiabetic, and antiproliferative efficacy of Vincetoxicum capparidifolium leaf aqueous extract. Phytochemical characterization was performed using FTIR and LC-MS analysis. Network pharmacology was employed to identify potential molecular targets of tylophorine associated with liver associated disorders, followed by molecular docking studies. Anti-inflammatory activity and antidiabetic potential was evaluated in vitro. Cytotoxic outcomes were determined using MTT assay on HepG2 cells, along with AO/EtBr staining and DNA fragmentation analysis. FTIR investigation disclosed the occurrence of various functional groups, incorporating hydroxyl, amine, aromatic, and heteroatom-containing moieties. LC-MS profiling categorized a total of 28 compounds belonging to alkaloids, flavonoids, phenols, and fatty acid derivatives. Network pharmacology analysis identified 94 intersecting targets of tylophorine with liver inflammation, diabetic liver disease, and end-stage liver disease, while molecular docking showed binding affinities of tylophorine with proteins, presenting the strongest interaction with 3HHM (-8.9 kcal mol-1). The extract produced concentration-dependent inhibition of protein denaturation (9.5-68.0%), proteolytic activity (10.3-71.7%), and erythrocyte lysis (10.6-70.2%) although its activity was lower than the reference drug, aspirin. The extract also displayed inhibition of α-amylase and α-glucosidase, with greater potency against α-glucosidase (IC50=99.6 µg mL-1). The cytotoxic activity evaluated using MTT assay supported reduction in HepG2 cell viability (IC50=168 µg mL-1). AO/EtBr staining revealed increased apoptotic features, including membrane damage and nuclear condensation, while DNA fragmentation analysis verified apoptosis-mediated cell death. Overall, V. capparidifolium exhibits notable in vitro anti-inflammatory, antidiabetic, and cytotoxic potential, highlighting its potential as a source of bioactive compounds for further pharmacological investigations.

Identification of Potential Drug Leads from Dendrobium stuartii Through Integrated In Silico, Phytochemical, and Pharmacological Methods

The genus Dendrobium is a rich source of bioactive secondary metabolites, particularly bibenzyl derivatives with substantial pharmacological activities, but Dendrobium stuartii remains an underexplored species. Therefore, this study aimed to investigate the drug discovery potential of D. stuartii through an integrated in silico and experimental method. Four key compounds were prioritized through literature analysis, and the interactions with the epidermal growth factor receptor (EGFR) were evaluated using molecular docking. The chemical profile of the acetone extract was characterized using Liquid Chromatography–High Resolution Mass Spectrometry (LC-HRMS). Additionally, biological activities were assessed through antibacterial, antibiofilm, and anti-inflammatory assays. Batatasin III had the strongest predicted binding affinity toward EGFR, and the LC-HRMS analysis confirmed the presence of bibenzyl derivative 3,4ʹ-dihydroxy-5,5ʹ-dimethoxybibenzyl (gigantol). The extract provided antibacterial activity, specifically against S. aureus and P. acnes, inhibited biofilm formation during the mid-phase, and produced substantial anti-inflammatory activity, as evidenced by significant inhibition of protein denaturation. The results suggested D. stuartii as a promising underexplored source of bioactive compounds with potential applications in anticancer and anti-infective drug development.

Exploration of Compounds Identified from Amomum cardamomum Seed Extract: LC-MS Profiling, Network Pharmacology, and Computational Analyses for Innovative Multi-Targeted Breast Cancer Therapy

Background Breast cancer remains one of the leading causes of cancer-related mortality worldwide, and the emergence of drug resistance, systemic toxicity, and limited efficacy of current therapies highlight the need for safer and more effective treatment. Natural products have emerged as promising sources of multi-target anticancer agents. A. cardamomum has demonstrated preliminary anticancer potential, yet the bioactive constituents and their molecular mechanisms in breast cancer remain poorly elucidated. Methods This study integrated in silico approaches to investigate the therapeutic potential of A. cardamomum seed extract against breast cancer. LC–MS analysis identified phytochemical compounds, followed by network pharmacology to determine their potential targets and molecular pathways. Pharmacokinetic and toxicity predictions were assessed through ADMET and Lipinski’s rule of five analyses to evaluate drug-likeness and safety. Molecular docking and molecular dynamics (MD) simulations were conducted to evaluate binding affinity and structural stability of compounds with key oncogenic proteins. Results LC-MS profiling identified 22 distinct compounds in A. cardamomum seeds. ADMET and Lipinski analyses demonstrated that most compounds possessed high gastrointestinal absorption, favorable oral bioavailability, and low toxicity risk. Network pharmacology highlighting SRC, TNF-α, Caspase-3, and EGFR as central nodes in the protein-protein interaction network. Molecular docking identified compounds C17 and C20 as the most promising bioactives, showing strong binding affinities and interactions similar to control ligands. MD simulations confirmed their stable complexes, indicating conformational stability and robust ligand–protein interactions. Conclusion This study highlights the promising multi-target anticancer potential of A. cardamomum seeds. Compounds C17 and C20 were identified as lead candidates with strong and stable interactions with key breast cancer-related proteins and favorable pharmacokinetic properties. These results suggest that A. cardamomum could serve as a potential source for developing new plant-based therapies against breast cancer. Further in vitro and in vivo investigations are warranted to validate their efficacy and safety.

In silico Molecular Docking Analysis of Bioactive Compounds from Tribulus terrestris targeting Renal Cancer

Many plants have been traditionally used in the treatment of various types of diseases, including those caused by cancer; therefore, the objective of this study is to investigate whether the active ingredients found in Tribulus terrestris can either inhibit or otherwise interfere with proteins which play a role in the development of kidney cancer. A gas chromatographymass spectrometer (GC-MS) was used to analyze the methanol extract of T. terrestris. The GC-MS results showed fatty acids esters and phenolic derivatives that would likely contribute to provide therapeutic benefits of T. terrestris. In order to better understand the ability of the compounds to provide therapeutic benefits, a machine learning algorithm was designed and implemented to identify and rank candidate compounds based on their structural characteristics. Following the implementation of a machine learning algorithm to rank candidate compounds, molecular docking studies using AutoDock Vina were conducted to determine the extent to which specific phytochemicals are capable of binding to proteins related to HIF-2α, which are implicated in the development of ccRCC. The results obtained during the molecular docking studies indicate that multiple phytochemicals demonstrated favorable interaction with the target proteins and may therefore inhibit cancer-related signaling pathways. Pharmacokinetic and toxicological profiles of candidate compounds were determined via ADME-Tox analysis. Normal mode analysis (NMA) was also employed to assess the stability of protein-ligand complexes formed during the molecular docking studies. Finally, cytotoxicity testing was conducted on two human kidney cancer cell lines (Caki-1 and 786-O) using a methanolic extract of T. terrestris. Overall, T. terrestris has potential as a source of anticancer agents for the treatment of kidney cancer.

Molecular Docking and Virtual Screening of Tetracera macrophylla Leaf Phytoconstituents Targeting Anticancer Therapy Development

Introduction: Globally, the incidence of cancer is rising at an alarming rate. Among various types, breast cancer was reported as the most prevalent cancer in females in 2022, while melanoma represents an aggressive form of skin cancer characterized by the malignant transformation of melanocytes. To address the urgent need for new anticancer drugs, traditional medicinal plants offer significant potential. Tetracera macrophylla is widely used by the inhabitants across Asia and Africa to treat diverse ailments, making it a promising candidate for investigation. The objective of the current study was to prepare a polar compound-based methanol extract of T. macrophylla leaves and identify bioactive compounds with potential anticancer activity. Methods: A sequential extraction technique was employed to obtain the methanol extract enriched in polar compounds, which was subsequently analysed using Q-ToF LCMS for compound identification. The identified compounds were then screened in silico against two cancer-related proteins (PDB IDs: 3OG7 and 3ERT) to evaluate their potential against melanoma and breast cancer. Lead compound selection was further refined through physicochemical and pharmacokinetic parameter assessments. Results: The methanol extract (yield: 9.29%) revealed ten compounds, predominantly flavonoids. Molecular docking analysis demonstrated favourable binding energies and interactions of these compounds with the target proteins. Notably, eight compounds namely isovitexin, epigallocatechin 3-O-caffeate, 5,7,4'-trihydroxyflavanone 7-sulfate, 7,8,4'-trihydroxyflavanone, 4,2',3',4'-tetrahydroxychalcone, urolithin A-3-O-glucuronide, epifisetinidol-4alpha-ol, and epicatechin monogallate exhibited drug-likeness properties. Conclusions: Collectively, this study provides a strong foundation for further research into the development of novel anticancer drugs derived from T. macrophylla leaves, targeting breast cancer and melanoma.