Sàng lọc in silico các phân tử nhỏ có khả năng ức chế thụ thể AT1 để nghiên cứu phát triển thuốc điều trị bệnh tăng huyết áp=In silico screening of small molecules capable of inhibiting AT1 receptors for research and development of drugs to treat hypertension

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Tác giả: Chí Tuyên Đào, Lê Anh Tuấn Nguyễn, Lê Anh Thư Võ

Ngôn ngữ: vie

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí Khoa học và Công nghệ Việt Nam - B, 2025

Mô tả vật lý: tr.53

Bộ sưu tập: Metadata

ID: 486863

Thêm vào giỏ

Inhibition of the AT1 receptor of angiotensin II is a common strategy in hypertension treatment. This study applied in silico screening methods to identify novel compounds with potential AT1 receptor inhibition. The structural data of compounds were collected from various chemical libraries. Molecular docking models and 3D-pharmacophore models were developed for screening purposes. Lipinski’s rule of five was employed to evaluate the drug-like potential of the compounds. The pharmacokinetic properties of potential compounds were analysed using the pkCSM tool. From an initial set of 21,994,845 compounds, 7,290 compounds satisfied the 3D-pharmacophore model, 7,103 compounds were successfully docked, and 626 compounds demonstrated higher affinity for the AT1 receptor than olmesartan. Among them, 10 compounds were identified as potential candidates due to their strong interactions with key amino acids and higher docking scores than olmesartan. All of these compounds comply with Lipinski's rule of five and exhibit favourable pharmacokinetic properties, making them suitable for oral drug formulation.Ức chế thụ thể AT1 của angiotensin II là một chiến lược phổ biến trong điều trị tăng huyết áp. Nghiên cứu này áp dụng phương pháp sàng lọc in silico nhằm tìm ra các chất mới có khả năng ức chế thụ thể AT1. Dữ liệu cấu trúc của các hợp chất được thu thập từ nhiều thư viện hóa học khác nhau. Mô hình docking phân tử và mô hình 3D-pharmacophore được xây dựng để thực hiện sàng lọc. Quy tắc 5-Lipinski được áp dụng để đánh giá tiềm năng giống thuốc của các hợp chất. Các đặc tính dược động học của các hợp chất tiềm năng được phân tích bằng công cụ pkCSM. Từ 21.994.845 hợp chất ban đầu, có 7.290 hợp chất thỏa mãn mô hình 3D-pharmacophore, 7.103 hợp chất thực hiện docking thành công, 626 hợp chất có ái lực với thụ thể AT1 cao hơn olmesartan. Trong số đó, 10 hợp chất được xác định là có tiềm năng nhờ tương tác tốt với các acid amin quan trọng và điểm số docking vượt trội so với olmesartan. Tất cả các hợp chất này đều đáp ứng quy tắc 5-Lipinski, đồng thời có đặc tính dược động học tốt, phù hợp với yêu cầu của các hợp chất giống thuốc dùng đường uống.

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