Screening of vehicle systems for topical delivery of anthraquinones using Hansen solubility parameters and finite-dose skin permeation modeling
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Abstract
A combined in silico approach using skin permeation simulation, Hansen solubility parameters, and Pareto optimization was used to screen excipient systems for topical anthraquinone formulations. Simulation results revealed five compounds, including rubiadin (highest permeation), morindone (earliest absorption onset), nordamnacanthal and damnacanthal (deeper viable-skin distribution), while lucidin showed the poorest transdermal permeation but the strongest stratum corneum retention. Among 7.200 excipient systems, poly(ethylene glycol)/poly(ethylene oxide): castor oil: dimethyl sulfoxide (60:20:20, w/w/w) exhibited optimal skin coMPatibility, while urea: benzyl benzoate: propylene carbonate (50:30:20, w/w/w) showed the highest coMPatibility with anthraquinones. Pareto analysis further identified poly(1-vinyl-2-pyrrolidone):benzyl benzoate:propylene carbonate (50:30:20, w/w/w) as a skin-coMPatible balanced system for the active ingredient. These findings offer a rational preformulation-oriented basis for excipient screening in topical anthraquinone systems.
Tóm tắt
Bài báo được thực hiện nhằm nghiên cứu in silico mô phỏng thấm qua da liều hữu hạn kết hợp với thông số hòa tan Hansen và phân tích tối ưu đa mục tiêu Pareto sàng lọc hệ tá dược cho một số anthraquinone ứng dụng cho các chế phẩm ngoài da. Kết quả cho thấy 5 hợp chất bao gồm: rubiadin có khả năng thấm qua da tốt nhất, morindone nổi bật về tốc độ khởi phát hấp thu, nordamnacanthal và damnacanthal có xu hướng phân bố sâu hơn vào da sống, trong khi lucidin kém thuận lợi nhất về thấm qua da nhưng lưu giữ mạnh ở lớp sừng. Trong 7.200 hệ tá dược, hệ poly(ethylene glycol)/poly(ethylene oxide): castor oil: dimethyl sulfoxide (60:20:20, w/w/w) tương hợp với da tốt nhất, hệ urea:benzyl benzoate:propylene carbonate (50:30:20, w/w/w) có mức tương hợp cao nhất với nhóm anthraquinone. Việc phân tích Pareto giúp xác định hệ cân bằng tương hợp với da và hoạt chất là poly(1-vinyl-2-pyrrolidone): benzyl benzoate: propylene carbonate (50:30:20, w/w/w). Kết quả nghiên cứu cung cấp cơ sở định hướng tiền công thức cho việc lựa chọn hệ tá dược của anthraquinone trong chế phẩm dùng ngoài da.
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