Dracorubin

Discovery of drug candidate to inhibit bronchogenic carcinoma genes biomarkers based on drug repurposing.[Pubmed:41391063]

Discov Oncol. 2025 Dec 14;17(1):114.

OBJECTIVE: Lung cancer is one of the most common and challenging cancers to treat. Advances in research have led to the development of targeted drug therapies that provide suitable options for patients with bronchogenic lung cancer. The aim of the current study is to inhibit genes that have been introduced as biomarkers for the diagnosis of bronchogenic lung cancer. METHODS: This study leverages computational methods to identify repurposable drugs targeting key biomarkers-MLKL, YWHAG, OAS3, TFRC, NXA2, CDK6, NTN1, CD59, RRAS2, and CYP51A1-for cancer treatment. As a primary screening tool, AutoDock Vina was employed for molecular docking to evaluate the binding affinity of existing drugs against these targets. Following the initial screening, molecular dynamics simulations were utilized to select the most stable and ideal drug candidates with specific inhibitory therapeutic properties from the pool identified by docking. This integrated workflow demonstrates an efficient path for discovering new therapeutic uses for existing drugs against a defined panel of cancer biomarkers. RESULTS: For the ten genes under investigation, structurally reliable PDB entries were chosen as the basis for subsequent analyses. The herbal compound Dracorubin, along with 2,299 ligands collected from the PubChem database, was assessed. Molecular dynamics simulations indicated that Dracorubin sustained stable and meaningful inhibitory interactions with the proposed biomarkers. CONCLUSION: The study aimed to find new uses for existing drugs for Bronchogenic lung cancer. Using computational methods like molecular docking and dynamics, researchers prioritized compounds that bind strongly to target proteins. These candidate drugs, prioritize a computational lead requiring experimental validation of Bronchogenic lung cancer progression.

Chemical Profiling and Molecular Docking Study of Agathophora alopecuroides.[Pubmed:36430987]

Life (Basel). 2022 Nov 11;12(11):1852.

Natural products continue to provide inspiring chemical moieties that represent a key stone in the drug discovery process. As per our previous research, the halophyte Agathophora alopecuroides was noted as a potential antidiabetic plant. However, the chemical profiling and highlighting the metabolite(s) responsible for the observed antidiabetic activity still need to be investigated. Accordingly, the present study presents the chemical profiling of this species using the LC-HRMS/MS technique followed by a study of the ligand-protein interaction using the molecular docking method. LC-HRMS/MS results detected twenty-seven compounds in A. alopecuroides extract (AAE) belonging to variable chemical classes. Among the detected compounds, alkaloids, flavonoids, lignans, and iridoids were the most prevailing. In order to highlight the bioactive compounds in AAE, the molecular docking technique was adopted. Results suggested that the two alkaloids (Eburnamonine and Isochondrodendrine) as well as the four flavonoids (Narirutin, Pelargonidin 3-O-rutinoside, Sophora isoflavanone A, and Dracorubin) were responsible for the observed antidiabetic activity. It is worth mentioning that this is the first report for the metabolomic profiling of A. alopecuroides as well as the antidiabetic potential of Isochondrodendrine, Sophora isoflavanone A, and Dracorubin that could be a promising target for an antidiabetic drug.

Dracorubin (CAS 6219-63-2) is a natural product offered by BioCrick for research applications. Customers can buy or order Dracorubin from BioCrick, a supplier and manufacturer of research chemicals, with product specifications, purity, packaging, and pricing information available upon request.