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Article

Exploring the Potential of Plumbagin as an Activator of Caspase 3 for Non-small Cell Lung Carcinoma: A Comprehensive in silico Study

Mohd Saeed1★, Munazzah Tasleem2, Samra Siddiqui3, Tarun Kumar Upadhyay4★, Tulika Bhardwaj5, Md Jahoor Alam1, Saad Saeed Alqathani6, Fevzi Bardakci1, Nujud Almuzaini1, Rania Abdeen Hussain Abdalla7, Ambreen Shoaib8★ Corresponding author

  1. 1Department of Biology, College of Sciences, University of Hail, Hail, SAUDI ARABIA.
  2. 2Department of Biomedical Imaging and Electrophysiology, School of Electronic Science and Engineering, University of Electronic Science.
  3. 3Department Health Services Management, College of Public Health and Health Informatics, University of Hail, Hail, SAUDI ARABIA.
  4. 4Department of Biotechnology, Parul Institute of Applied Sciences and Research and Development Cell, Parul University, Vadodara.
  5. 5Department of Agricultural, Food and Nutritional Sciences, University of Alberta, Edmonton, AB T6G 2P5, CANADA.
  6. 6Department of Clinical Pharmacy, College of Pharmacy, King Khalid University, Abha, SAUDI ARABIA.
  7. 7Department of Obstetrics and Gynecology, College of Medicine, University of Hail, Hail, SAUDI ARABIA.
  8. 8Department of Clinical Pharmacy, College of Pharmacy, Jazan University, Jazan, SAUDI ARABIA.

CORRESPONDENCE

Mohd Saeed

Department of Biology, College of Sciences, University of Hail, Hail, SAUDI ARABIA.

mo.saeed@uoh.edu.sa

Received: 20-10-2023; Revised: 19-12-2023; Accepted: 22-01-2024.

Volume 58, Issue 2 · pp. 526–534 · PUBLISHED 2024 · DOI: 10.5530/ijper.58.2.59

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ABSTRACT

Caspase-3 regulates apoptosis, and its deregulation in Non-Small Cell-Lung Carcinoma (NSCLC), and contributes to tumour growth and therapeutic resistance. Significant resistance to chemotherapy and radiation therapy, which are two frequently used treatment modalities for lung cancer, is linked to the decreased activity of caspase-3 in NSCLC. Preclinical and early clinical investigations, for example, have shown potential for targeting specific biochemical pathways involved in caspase-3 regulation, such as the Bcl-2 family of proteins or the Inhibitor of Apoptosis Proteins (IAPs). However, this study investigates the activation potential of plumbagin, a potential naphthoquinone, towards Caspase-3, which in turn targets the progression of NSCLC. The potential of naphthoquinones has already been explored and experimentally validated by several researchers in cancer-targeted drug discovery-based studies. This study focuses on exploring the physicochemical and ADMET properties of plumbagin prior to molecular docking. This renders the binding energy of the plumbagin-caspase-3 docked complex at -10.13 kcal/ mol. Further, MD simulations validated the potential of Plumbagin to serve as a promising target for drug discovery against caspase-3 by analysing the computed trajectories. Given that naphthoquinones are preferred drug candidates, discovering natural chemicals that act as caspase-3 activator is a key step towards developing viable drugs for NSCLC.

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    Saeed, M., Tasleem, M., Siddiqui, S., Upadhyay, T. K., Bhardwaj, T., Alam, M. J., Alqathani, S. S., Bardakci, F., Almuzaini, N., Abdalla, R. A. H., & Shoaib, A. (2024). Exploring the Potential of Plumbagin as an Activator of Caspase 3 for Non-small Cell Lung Carcinoma: A Comprehensive in silico Study. Indian Journal of Pharmaceutical Education and Research, 58(2), 526–534. https://doi.org/10.5530/ijper.58.2.59