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2000
Volume 23, Issue 12
  • ISSN: 1871-5206
  • E-ISSN: 1875-5992

Abstract

Background: Breast cancer is characterized by uncontrolled cell growth in the breast tissue and is a leading cause of death globally. Cytotoxic effects and reduced efficacy of currently used therapeutics insist to look for new chemo-preventive strategies against breast cancer. gene has recently been categorized as a tumor suppressor gene where its inactivation can cause sporadic carcinomas in various tissues. Mutations in the highly conserved catalytic domain lead to the loss of function and subsequently elevated expression of pluripotency factors in breast cancer. Objective: The utilization of drug-likeness filters and molecular simulation has helped evaluate the pharmacological activity and binding abilities of selected drug candidates to the target proteins in many cancer studies. Methods: The current study provides a pharmacoinformatic approach to decipher the potential of novel honokiol derivatives as therapeutic agents against breast cancer. AutoDock Vina was used for molecular docking of the molecules. A 100 nano second (ns) molecular dynamics simulation of the lowest energy posture of 3'-formylhonokiol- , resulting from docking studies, was carried out using the AMBER 18. Results: Among the three honokiol derivatives, ligand-protein binding energy of 3' formylhonokiol with protein was found to be the highest molecular docking. Moreover, the stability and compactness inferred for 3'- formylhonokiol with are suggestive of 3' formylhonokiol being an effective activator of simulation studies. Conclusion: It was further established that 3'- formylhonokiol displays an excellent profile of distribution, metabolism, and absorption, indicating it is an anticipated future drug candidate.

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/content/journals/acamc/10.2174/1871520623666230330083630
2023-07-01
2025-03-15
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/content/journals/acamc/10.2174/1871520623666230330083630
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  • Article Type:
    Research Article
Keyword(s): ADMET analysis; breast cancer; Honokiol; LKB1; molecular docking; virtual screening
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