Bioinformatics and Network Pharmacology of the First Crystal Structured Clerodin: Anticancer and Antioxidant Potential against Human Breast Carcinoma Cell.
Sourav PakrashyPrakash K MandalJuli Nanda GoswamiSurya Kanta DeySujata Maiti ChoudhuryBiswajit BhattacharyaFranziska EmmerlingFatmah Ali AlasmaryMalay DolaiPublished in: ACS omega (2022)
Clerodin was isolated from the medicinal plant Clerodendrum infortunatum , and CSD search showed the first crystal structure of clerodin by a single-crystal X-ray diffraction study. We checked its binding potential with target proteins by docking and conducted network pharmacology analysis, ADMET analysis, in silico pathway analysis, normal mode analysis (NMA), and cytotoxic activity studies to evaluate clerodin as a potential anticancer agent. The cell viability studies of clerodin on the human breast carcinoma cell line (MCF-7) showed toxicity on MCF-7 cells but no toxicity toward normal human lymphocyte cells (HLCs). The anticancer mechanism of clerodin was validated by its enhanced capacity to produce intracellular reactive oxygen species (ROS) and to lower the reduced glutathione content in MCF-7 cells.
Keyphrases
- induced apoptosis
- endothelial cells
- reactive oxygen species
- cell cycle arrest
- oxidative stress
- magnetic resonance imaging
- breast cancer cells
- cell death
- mesenchymal stem cells
- climate change
- stem cells
- cell proliferation
- bone marrow
- high resolution
- induced pluripotent stem cells
- molecular dynamics
- cell therapy
- pi k akt
- human health
- data analysis
- case control
- dna binding