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Volume 47
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy

by
Radhia Mazri
1,
Mebarka Ouassaf
1,*,
Afaf Zekri
1,
Shafi Ullah Khan
2,3,
Kannan R. R. Rengasamy
4,5 and
Bader Y. Alhatlani
6,*
1
Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra 07000, Algeria
2
Inserm U1086 ANTICIPE (Interdisciplinary Research Unit for Cancer Prevention and Treatment), Normandie Univ, Université de Caen Normandie, 14076 Caen, France
3
Comprehensive Cancer Center François Baclesse, UNICANCER, 14076 Caen, France
4
Laboratory of Natural Products and Medicinal Chemistry (LNPMC), Department of Pharmacology, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai 602105, India
5
Centre of Excellence for Pharmaceutical Sciences, North-West University, Potchefstroom 2520, South Africa
6
Unit of Scientific Research, Applied College, Qassim University, Buraydah 52571, Saudi Arabia
*
Authors to whom correspondence should be addressed.
Curr. Issues Mol. Biol. 2025, 47(10), 860; https://doi.org/10.3390/cimb47100860 (registering DOI)
Submission received: 19 September 2025 / Revised: 13 October 2025 / Accepted: 15 October 2025 / Published: 18 October 2025
(This article belongs to the Collection Bioinformatics Approaches to Biomedicine)
Versions Notes

Abstract

Cancer remains a major global health challenge, emphasizing the need for new and effective therapies. This study investigates the anticancer potential of bioactive compounds from rosemary (Rosmarinus officinalis) using an integrative network pharmacology and computational approach. Twelve phytochemicals with favorable pharmacological profiles, optimal pharmacokinetics, and acceptable toxicological properties were evaluated, revealing 178 putative cancer-related targets. Protein–protein interaction (PPI) analysis highlighted ten key genes—EGFR, ESR1, HIF1A, HSP90AA1, MAPK1, BCL2, STAT3, TP53, CASP3, and SRC—implicated in the progression of various cancers, including breast, colorectal, liver, and lung tumors. Functional enrichment analysis demonstrated their involvement in multiple cancer-associated pathways. Among these, HSP90AA1 emerged as a critical target. Molecular docking revealed Rosmanol, Chlorogenic acid, and Carnosol as the most promising HSP90AA1 binders with strong predicted affinities. ADMET profiling confirmed their excellent drug-likeness and safety profiles, while molecular dynamics simulations validated the stability of the compound–protein complexes, further supporting their potential as HSP90 inhibitors. These findings suggest that rosemary-derived compounds may represent valuable candidates for anticancer drug development, though experimental validation is required to confirm their therapeutic efficacy.
Keywords: rosemary; cancer; protein–protein interaction; molecular docking; HSP90; molecular dynamics; ADMET rosemary; cancer; protein–protein interaction; molecular docking; HSP90; molecular dynamics; ADMET

Share and Cite

MDPI and ACS Style

Mazri, R.; Ouassaf, M.; Zekri, A.; Khan, S.U.; Rengasamy, K.R.R.; Alhatlani, B.Y. In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy. Curr. Issues Mol. Biol. 2025, 47, 860. https://doi.org/10.3390/cimb47100860

AMA Style

Mazri R, Ouassaf M, Zekri A, Khan SU, Rengasamy KRR, Alhatlani BY. In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy. Current Issues in Molecular Biology. 2025; 47(10):860. https://doi.org/10.3390/cimb47100860

Chicago/Turabian Style

Mazri, Radhia, Mebarka Ouassaf, Afaf Zekri, Shafi Ullah Khan, Kannan R. R. Rengasamy, and Bader Y. Alhatlani. 2025. "In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy" Current Issues in Molecular Biology 47, no. 10: 860. https://doi.org/10.3390/cimb47100860

APA Style

Mazri, R., Ouassaf, M., Zekri, A., Khan, S. U., Rengasamy, K. R. R., & Alhatlani, B. Y. (2025). In Silico Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Rosemary-Derived Compounds as Potential HSP90 Inhibitors for Cancer Therapy. Current Issues in Molecular Biology, 47(10), 860. https://doi.org/10.3390/cimb47100860

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