Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins
<b>Background:</b> Breast cancer remains a significant global health concern, with approximately 2.3 million diagnosed cases and 670,000 deaths annually. Current targeted therapies face challenges such as resistance and adverse side effects. This study aimed to explore natural compounds...
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MDPI AG
2025-01-01
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| author | Akram Ahmed Aloqbi Hadil Alahdal Amany I. Alqosaibi Mashael M. Alnamshan Ibtesam S. Al-Dhuayan Ahood A. Al-Eidan Hind A. S. Alzahrani Nouf K. ALaqeel Fatmah Hazza Alsharif Abeer Al Tuwaijri |
| author_facet | Akram Ahmed Aloqbi Hadil Alahdal Amany I. Alqosaibi Mashael M. Alnamshan Ibtesam S. Al-Dhuayan Ahood A. Al-Eidan Hind A. S. Alzahrani Nouf K. ALaqeel Fatmah Hazza Alsharif Abeer Al Tuwaijri |
| author_sort | Akram Ahmed Aloqbi |
| collection | DOAJ |
| description | <b>Background:</b> Breast cancer remains a significant global health concern, with approximately 2.3 million diagnosed cases and 670,000 deaths annually. Current targeted therapies face challenges such as resistance and adverse side effects. This study aimed to explore natural compounds as potential multitargeted breast cancer therapeutics, focusing on Lucidin, an anthraquinone derived from <i>Rubia cordifolia</i>, and comparing its efficacy with Lapatinib, an FDA-approved drug. <b>Methods:</b> We performed multitargeted molecular docking studies on key breast cancer proteins using a natural compound library from ZINC. Comparative analyses of Lucidin and Lapatinib included molecular interaction fingerprints, pharmacokinetics, WaterMap computations (5 ns) to assess water thermodynamics and binding interactions, and Molecular Dynamics Simulations (100 ns) in water to evaluate complex stability and dynamic behaviour. <b>Results:</b> Lucidin demonstrated significant binding affinity and interaction potential with multiple breast cancer targets, outperforming Lapatinib in stability and binding interactions. WaterMap analysis revealed favourable hydration site energetics for Lucidin, enhancing its efficacy. The multitargeted profile of Lucidin suggests a broader therapeutic approach with potential to overcome resistance and side effects associated with Lapatinib. <b>Conclusions:</b> Lucidin shows promise as a novel, multitargeted anti-breast cancer agent with improved efficacy over Lapatinib. These findings provide a foundation for further in vitro and in vivo validation to develop Lucidin as a potential therapeutic option for breast cancer treatment. |
| format | Article |
| id | doaj-art-e4ab4bb1adcf41a18d27bdb9ed1e07f3 |
| institution | Kabale University |
| issn | 1424-8247 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceuticals |
| spelling | doaj-art-e4ab4bb1adcf41a18d27bdb9ed1e07f32025-01-24T13:45:16ZengMDPI AGPharmaceuticals1424-82472025-01-011816810.3390/ph18010068Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling ProteinsAkram Ahmed Aloqbi0Hadil Alahdal1Amany I. Alqosaibi2Mashael M. Alnamshan3Ibtesam S. Al-Dhuayan4Ahood A. Al-Eidan5Hind A. S. Alzahrani6Nouf K. ALaqeel7Fatmah Hazza Alsharif8Abeer Al Tuwaijri9Department of Biological Science, Faculty of Science, University of Jeddah, Jeddah 21589, Saudi ArabiaDepartment of Biology, College of Science, Princess Nourah bint Abdulrahman University, Riyadh 11671, Saudi ArabiaDepartment of Biology, College of Science, Imam Abdulrahman bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi ArabiaDepartment of Biology, College of Science, Imam Abdulrahman bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi ArabiaDepartment of Biology, College of Science, Imam Abdulrahman bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi ArabiaDepartment of Biology, College of Science, Imam Abdulrahman bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi ArabiaDepartment of Biology, College of Science, Imam Abdulrahman bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi ArabiaDepartment of Biology, College of Science, Imam Abdulrahman bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi ArabiaFaculty of Nursing, King Abdulaziz University, Jeddah 21461, Saudi ArabiaMedical Genomics Research Department, King Abdullah International Medical Research Center (KAIMRC), Ministry of National Guard Health Affairs (MNGH), Riyadh 11481, Saudi Arabia<b>Background:</b> Breast cancer remains a significant global health concern, with approximately 2.3 million diagnosed cases and 670,000 deaths annually. Current targeted therapies face challenges such as resistance and adverse side effects. This study aimed to explore natural compounds as potential multitargeted breast cancer therapeutics, focusing on Lucidin, an anthraquinone derived from <i>Rubia cordifolia</i>, and comparing its efficacy with Lapatinib, an FDA-approved drug. <b>Methods:</b> We performed multitargeted molecular docking studies on key breast cancer proteins using a natural compound library from ZINC. Comparative analyses of Lucidin and Lapatinib included molecular interaction fingerprints, pharmacokinetics, WaterMap computations (5 ns) to assess water thermodynamics and binding interactions, and Molecular Dynamics Simulations (100 ns) in water to evaluate complex stability and dynamic behaviour. <b>Results:</b> Lucidin demonstrated significant binding affinity and interaction potential with multiple breast cancer targets, outperforming Lapatinib in stability and binding interactions. WaterMap analysis revealed favourable hydration site energetics for Lucidin, enhancing its efficacy. The multitargeted profile of Lucidin suggests a broader therapeutic approach with potential to overcome resistance and side effects associated with Lapatinib. <b>Conclusions:</b> Lucidin shows promise as a novel, multitargeted anti-breast cancer agent with improved efficacy over Lapatinib. These findings provide a foundation for further in vitro and in vivo validation to develop Lucidin as a potential therapeutic option for breast cancer treatment.https://www.mdpi.com/1424-8247/18/1/68breast cancermultitargeted therapyLucidinWaterMap computationsmolecular dynamics simulations |
| spellingShingle | Akram Ahmed Aloqbi Hadil Alahdal Amany I. Alqosaibi Mashael M. Alnamshan Ibtesam S. Al-Dhuayan Ahood A. Al-Eidan Hind A. S. Alzahrani Nouf K. ALaqeel Fatmah Hazza Alsharif Abeer Al Tuwaijri Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins Pharmaceuticals breast cancer multitargeted therapy Lucidin WaterMap computations molecular dynamics simulations |
| title | Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins |
| title_full | Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins |
| title_fullStr | Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins |
| title_full_unstemmed | Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins |
| title_short | Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins |
| title_sort | lucidin from i rubia cordifolia i outperforms fda approved lapatinib as a potential multitargeted candidate for breast cancer signalling proteins |
| topic | breast cancer multitargeted therapy Lucidin WaterMap computations molecular dynamics simulations |
| url | https://www.mdpi.com/1424-8247/18/1/68 |
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