THIẾT KẾ VÀ ĐÁNH GIÁ KHẢ NĂNG ỨC CHẾ SUCCINATE DEHYDROGENASE CỦA CÁC DẪN XUẤT ALOE-EMODIN BẰNG PHƯƠNG PHÁP TÍNH TOÁN MÔ PHỎNG

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Tác giả: Tiểu Linh Đoàn, Cường Quốc Nguyễn, Phan Hữu Thắng Nguyễn, Thị Như Ý Nguyễn, Trọng Tuân Nguyễn, Phước Duy Quách, Quang Đệ Trần, Thị Thiên Lý Trần, Thùy Dương Trần

Ngôn ngữ: vie

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí Khoa học và Công nghệ Cần Thơ, 2024

Mô tả vật lý: tr.31

Bộ sưu tập: Metadata

ID: 286710

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Succinate dehydrogenase (SDH) is a crucial target for controlling and inhibiting various plant pathogenic fungi. In this study, a dataset of 32 compounds was designed based on the aloe-emodin scaffold. Computational simulations were performed to predict interactions between these compounds and SDH (PDB ID: 2FBW). The results indicated that the compounds exhibited strong interactions with the amino acids at the SDH active site. The predicted binding energies were all lower than -6.0 kcal/mol, while the binding energy of carboxin (the reference compound) was -6.5 kcal/mol. In particular, derivative 05 (3-methyl-9,10-dioxo-9,10-dihydroanthracene-1,8-diyl dibenzoate) had the lowest predicted binding energy of -10.5 kcal/mol, which is a 4 kcal/mol difference compared to carboxin. Therefore, this compound is considered a potential candidate for future synthesis and bioactivity evaluation studies.Succinate dehydrogennase (SHD) là mục tiêu quan trọng trong kiểm soát và ức chế các loại nấm bệnh thực vật. Trong nghiên cứu này, bộ dữ liệu bao gồm 32 hợp chất đã được thiết kế dựa trên khung sườn aloe-emodin. Các nghiên cứu tính toán mô phỏng đã được dự đoán tương tác giữa các hợp chất này với SDH (PDB ID: 2FBW). Kết quả cho thấy các hợp chất thể hiện các tương tác mạnh với các amino acid tại vị trí hoạt động SDH. Năng lượng liên kết được dự đoán đều thấp hơn -6,0 kcal/mol, trong khi năng lượng liên kết của carboxin (hợp chất đối chứng) là -6,5 kcal/mol. Đặc biệt, dẫn xuất 05 (3-methyl-9,10-dioxo-9,10-dihydroanthrancene-1,8-diyl dibenzoate) có năng lượng được dự đoán thấp nhất là -10,5 kcal/mol (chênh lệch 4,0 kcal/mol so với carboxin). Do đó, hợp chất này được xem là tiềm năng cho các nghiên cứu tổng hợp và đánh giá hoạt tính sinh học (in vitro, in vivo) trong tương lai.

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