SÀNG LỌC CÁC HỢP CHẤT CÓ TÁC DỤNG ỨC CHẾ SỰ KẾT TẬP BETAAMYLOID PEPTIDE (1-42) TRONG NÃO Ở BỆNH ALZHEIMER: In silico

Chỉ số đề mục

Lĩnh vực nghiên cứu

Khoa học y, dược

Dạng tài liệu

BB

Tác giả

Nguyễn Ngọc Lê, Nguyễn Cường Quốc, Hứa Hữu Bằng, Lê Đăng Quang⁽¹⁾, Nguyễn Trọng Tuân, Bùi Thị Bửu Huê, Trần Thanh Mến, Lâm Thị Ngọc Hương, Trần Quang Đệ

Nhan đề

SÀNG LỌC CÁC HỢP CHẤT CÓ TÁC DỤNG ỨC CHẾ SỰ KẾT TẬP BETAAMYLOID PEPTIDE (1-42) TRONG NÃO Ở BỆNH ALZHEIMER: In silico

Nhan đề tiếng anh

SCREENING FOR INHIBITORS OF AMYLOID BETA AGGREGATION FOR ALZHEIMER’S DISEASE: In silico

Nguồn trích

Tạp chí Phân tích Hóa, Lý và Sinh học

Năm xuất bản

2023

Số

2

Trang

164

ISSN

Từ khóa

Từ khóa tiếng anh

Tóm tắt

Alzheimer's disease is a type of brain dysfunction that gradually degrades the memory of the senile. The aggregation of beta-amyloid peptide (1-42) is considered to be closely related to Alzheimer's disease. Betaamyloid peptide (1-42) is neurotoxic and characterized by fast aggregation. During the aggregation, a conformational change has been identified, whereby a salt bridge is formed between Lys28 and Asp23 or Glu22. Hence in this study, a pharmacophore model was constructed from beta-amyloid inhibitor (curcumin), virtual screened compounds from the ten databases. 120 compounds showed good agreement with the pharmaccophore model and 14 of these compounds obey the linspinsky rule. The molecular docking studies were done to examine the interactions among beta-amyloid peptide (1-42) with screened substances. Compound CSC090985722 had the lowest bond energy (-19.68 kJ/mol) according to the molecular docking results. The important hydrogen bond interactions were observed between screened compounds with Glu22, Asp23, or loops 10–33 which are located at the binding site

Tóm tắt tiếng anh

Alzheimer's disease is a type of brain dysfunction that gradually degrades the memory of the senile. The aggregation of beta-amyloid peptide (1-42) is considered to be closely related to Alzheimer's disease. Betaamyloid peptide (1-42) is neurotoxic and characterized by fast aggregation. During the aggregation, a conformational change has been identified, whereby a salt bridge is formed between Lys28 and Asp23 or Glu22. Hence in this study, a pharmacophore model was constructed from beta-amyloid inhibitor (curcumin), virtual screened compounds from the ten databases. 120 compounds showed good agreement with the pharmaccophore model and 14 of these compounds obey the linspinsky rule. The molecular docking studies were done to examine the interactions among beta-amyloid peptide (1-42) with screened substances. Compound CSC090985722 had the lowest bond energy (-19.68 kJ/mol) according to the molecular docking results. The important hydrogen bond interactions were observed between screened compounds with Glu22, Asp23, or loops 10–33 which are located at the binding site

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