Work

Enhanced stability and binding efficiency of liposomal andrographolide complexes targeting human papillomavirus for cervical cancer therapy: Molecular docking and molecular dynamics simulations

Year: 2025

Type: article

Abstract: 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.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2025.102342

Authors: Dwi Hudiyanti, Rahmalillah Khairiah, Parsaoran Siahaan, Fadzilah Adibah Abdul Majid, Enny Fachriyah, Nor Hafizah Zakaria

Institutions: Diponegoro University, Universiti Malaysia Terengganu

Language: English

Topic: Nanoparticle-Based Drug Delivery

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,870