Bioinformatics
and Network Pharmacology of the First
Crystal Structured Clerodin: Anticancer and Antioxidant Potential
against Human Breast Carcinoma Cell
Posted on 2022-12-12 - 19:05
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.
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Pakrashy, Sourav; Mandal, Prakash K.; Nanda Goswami, Juli; Dey, Surya Kanta; Maiti Choudhury, Sujata; Bhattacharya, Biswajit; et al. (2022). Bioinformatics
and Network Pharmacology of the First
Crystal Structured Clerodin: Anticancer and Antioxidant Potential
against Human Breast Carcinoma Cell. ACS Publications. Collection. https://doi.org/10.1021/acsomega.2c07173