2. Academic Validation
  3. Bioinformatics and Network Pharmacology of the First Crystal Structured Clerodin: Anticancer and Antioxidant Potential against Human Breast Carcinoma Cell

Bioinformatics and Network Pharmacology of the First Crystal Structured Clerodin: Anticancer and Antioxidant Potential against Human Breast Carcinoma Cell

  • ACS Omega. 2022 Dec 12;7(51):48572-48582. doi: 10.1021/acsomega.2c07173.
Sourav Pakrashy 1,  Prakash K Mandal 2,  Juli Nanda Goswami 1,  Surya Kanta Dey 3,  Sujata Maiti Choudhury 3,  Biswajit Bhattacharya 4,  Franziska Emmerling 4,  Fatmah Ali Alasmary 5,  Malay Dolai 1
Affiliations

Affiliations

  • 1 Department of Chemistry, Prabhat Kumar College, Purba Medinipur, Contai721404, West Bengal, India.
  • 2 Department of Chemistry, University of Calcutta, Kolkata700003, West Bengal, India.
  • 3 Biochemistry, Molecular Endocrinology, and Reproductive Physiology Laboratory, Department of Human Physiology, Vidyasagar University, Midnapore721102, West Bengal, India.
  • 4 BAM Federal Institute for Materials Research and Testing, Richard-Willstätter-Straße 11, 12489Berlin, Germany.
  • 5 Department of Chemistry, College of Science, King Saud University, Riyadh11451, Saudi Arabia.
PMID: 36591129 DOI: 10.1021/acsomega.2c07173
Abstract

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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