Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations
Cervical cancer is among the most common causes of cancer-related deaths in women globally, with human papillomavirus (HPV) being the primary factor behind its development. The virus produces two key oncoproteins, E6 and E7, critical in triggering carcinogenesis. Andrographis paniculata (Burm.f.) Ne...
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Elsevier
2025-07-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S221171562500325X |
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| author | Dwi Hudiyanti Rahmalillah Khairiah Parsaoran Siahaan Fadzilah Adibah Abdul Majid Enny Fachriyah Nor Hafizah Zakaria |
| author_facet | Dwi Hudiyanti Rahmalillah Khairiah Parsaoran Siahaan Fadzilah Adibah Abdul Majid Enny Fachriyah Nor Hafizah Zakaria |
| author_sort | Dwi Hudiyanti |
| collection | DOAJ |
| description | Cervical cancer is among the most common causes of cancer-related deaths in women globally, with human papillomavirus (HPV) being the primary factor behind its development. The virus produces two key oncoproteins, E6 and E7, critical in triggering carcinogenesis. Andrographis paniculata (Burm.f.) Nees, a well-known medicinal plant, contains andrographolide, which has shown considerable promise as an anticancer agent. However, its low solubility in water limits its therapeutic application, making it essential to use an effective drug delivery system, such as liposomes. This study investigated the interaction and stability of liposome-encapsulated andrographolide using different coconut-derived phospholipids. Molecular docking and molecular dynamics simulations were performed to assess its binding to the E6 protein of HPV 18B. Docking analysis showed that the PC 10:0_14:0-cholesterol-andrographolide complex had the most favorable binding score of −4.50 kcal/mol, suggesting that liposomal encapsulation is achievable and stable. Among the complexes, E6-LPC 18:1-cholesterol-andrographolide demonstrated the strongest binding affinity, with a score of −6.73 kcal/mol. A 50-ns molecular dynamics simulation further confirmed that this complex had the highest binding energy, while E6-PE 18:1_18:2-cholesterol-andrographolide was the most stable, with an RMSD value of 4.38 Å.Overall, the findings indicate that incorporating andrographolide into a liposomal system greatly improves its stability, binding capability, and interaction with the target protein, highlighting its potential as a promising therapeutic approach for HPV 18B-associated cervical cancer. |
| format | Article |
| id | doaj-art-a7a4e35dccdc4c69bd6c4e515c9b833a |
| institution | DOAJ |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
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| series | Results in Chemistry |
| spelling | doaj-art-a7a4e35dccdc4c69bd6c4e515c9b833a2025-08-20T03:02:36ZengElsevierResults in Chemistry2211-71562025-07-011610234210.1016/j.rechem.2025.102342Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulationsDwi Hudiyanti0Rahmalillah Khairiah1Parsaoran Siahaan2Fadzilah Adibah Abdul Majid3Enny Fachriyah4Nor Hafizah Zakaria5Department of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang, Indonesia; Corresponding author.Postgraduate Chemistry Program, Faculty of Science and Mathematics, Diponegoro University, Semarang, IndonesiaDepartment of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang, IndonesiaInstitute of Climate Adaptation and Marine Biotechnology (ICAMB), Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, MalaysiaDepartment of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang, IndonesiaInstitute of Climate Adaptation and Marine Biotechnology (ICAMB), Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, MalaysiaCervical cancer is among the most common causes of cancer-related deaths in women globally, with human papillomavirus (HPV) being the primary factor behind its development. The virus produces two key oncoproteins, E6 and E7, critical in triggering carcinogenesis. Andrographis paniculata (Burm.f.) Nees, a well-known medicinal plant, contains andrographolide, which has shown considerable promise as an anticancer agent. However, its low solubility in water limits its therapeutic application, making it essential to use an effective drug delivery system, such as liposomes. This study investigated the interaction and stability of liposome-encapsulated andrographolide using different coconut-derived phospholipids. Molecular docking and molecular dynamics simulations were performed to assess its binding to the E6 protein of HPV 18B. Docking analysis showed that the PC 10:0_14:0-cholesterol-andrographolide complex had the most favorable binding score of −4.50 kcal/mol, suggesting that liposomal encapsulation is achievable and stable. Among the complexes, E6-LPC 18:1-cholesterol-andrographolide demonstrated the strongest binding affinity, with a score of −6.73 kcal/mol. A 50-ns molecular dynamics simulation further confirmed that this complex had the highest binding energy, while E6-PE 18:1_18:2-cholesterol-andrographolide was the most stable, with an RMSD value of 4.38 Å.Overall, the findings indicate that incorporating andrographolide into a liposomal system greatly improves its stability, binding capability, and interaction with the target protein, highlighting its potential as a promising therapeutic approach for HPV 18B-associated cervical cancer.http://www.sciencedirect.com/science/article/pii/S221171562500325XAndrographolideBinding energyDrug deliveryHuman papillomavirusLiposome |
| spellingShingle | Dwi Hudiyanti Rahmalillah Khairiah Parsaoran Siahaan Fadzilah Adibah Abdul Majid Enny Fachriyah Nor Hafizah Zakaria Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations Results in Chemistry Andrographolide Binding energy Drug delivery Human papillomavirus Liposome |
| title | Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations |
| title_full | Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations |
| title_fullStr | Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations |
| title_full_unstemmed | Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations |
| title_short | Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations |
| title_sort | enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy molecular docking and molecular dynamics simulations |
| topic | Andrographolide Binding energy Drug delivery Human papillomavirus Liposome |
| url | http://www.sciencedirect.com/science/article/pii/S221171562500325X |
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