PJB-2025-318
Computational Discovery of OZ-082: A Promising Eucalyptol Analogue with Multi-Receptor Targeting Potential in Breast Cancer
Muhammad Hanzla
Abstract
Breast cancer remains a leading cause of cancer-related mortality among women worldwide, with current treatment strategies often constrained by challenges such as suboptimal drug bioavailability, systemic toxicity, and the development of resistance. This study explores the therapeutic potential of eucalyptol, a bioactive phytochemical with reported anticancer properties, along with its 342 structural analogues, as prospective agents against breast cancer. Utilizing molecular docking methodologies, we evaluated the binding affinities of these compounds against nine critical breast cancer-associated receptors—BRCA1, BRCA2, COX-2, EGFR, ERα, mTOR, PPAR-γ, PR, and SIRT2—which are instrumental in tumor progression, therapeutic resistance, and metabolic dysregulation. Among the screened analogues, OZ-082 emerged as a lead candidate, exhibiting strong and consistent binding across multiple key targets. Comprehensive ADMET (absorption, distribution, metabolism, excretion, and toxicity) analyses performed using SwissADME and pkCSM tools revealed that OZ-082 possesses favorable pharmacokinetic properties and a low toxicity profile. These findings highlight the potential of eucalyptol derivatives to address the limitations of current therapies by modulating diverse molecular pathways involved in breast cancer pathogenesis. Moreover, this research underscores the value of computational drug discovery in expediting the identification of promising therapeutic candidates. Future in vitro and in vivo studies will be pivotal in validating the anticancer efficacy, safety profile, and underlying mechanisms of OZ-082, thereby advancing the development of targeted, less toxic, and more effective therapeutic options for breast cancer.
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