Ứng dụng SwisStargetPrediction và SwissDock trong sàng lọc các hợp chất flavone có hoạt tính kháng viêm
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Abstract
This study investigates the anti-inflammatory potential of flavones using in silico screening based on the COCONUT database. Approximately 700,000 flavone compounds were evaluated according to Lipinski, NP-likeness, Fraction Csp3, and QED criteria, revealing 85 compounds predicted to be suitable for oral administration. SwissTargetPrediction revealed multi-targeted effects, primarily kinases, hydrolases, proteases, GPCRs, and transporters. These compounds exert their activity by regulating multiple inflammatory signalling pathways. Conversely, SwissDock analysis of high-probability targets estimated that compound CNP0329736.1 selectively interacts with BChE rather than AChE. Meanwhile, compound CNP0152057.1 binds strongly to the ATP-binding pocket of CDK5 within the anti-inflammatory cholinergic pathway. Overall, these results support the assessment of flavones as potential multi-targeted anti-inflammatory drugs.
Tóm tắt
Nghiên cứu được thực hiện nhằm đánh giá tiềm năng kháng viêm của các hợp chất flavone bằng các công cụ sàng lọc in silico dựa trên cơ sở dữ liệu COCONUT. Khoảng 700.000 hợp chất flavone được trích xuất và đánh giá theo các tiêu chí Lipinski, NP-likeness, Fraction Csp3 và QED cho thấy 85 hợp chất dự đoán phù hợp cho đường uống. SwissTargetPrediction thể hiện sự tác động đa mục tiêu của các hợp chất, chủ yếu ở các nhóm kinase, hydrolase, protease, GPCR và transporter. Qua đó, các hợp chất này cho thấy khả năng điều hòa nhiều tầng tín hiệu của các con đường viêm. Mặt khác, các protein BChE, AChE và CDK5 được lựa chọn mô phỏng docking bằng SwissDock, dự đoán hợp chất CNP0329736.1 thể hiện tính chọn lọc tương tác cao đối với BChE thay vì AChE. Trong khi đó, hợp chất CNP0152057.1 liên kết mạnh vào vùng ATP của CDK5. Tóm lại, các kết quả cung cấp cơ sở đánh giá các flavone tiềm năng cho sự phát triển thuốc kháng viêm đa mục tiêu.
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