IN SILICO ASSESSMENT OF TYPE 2 DIABETES MELLITUS DRUGS AGAINST AMYLOID-Β AND TAU AGGREGATION-FORMING SEGMENTS (KLVFFA, VQIVYK, GGVVIA, VQIINK) FOR ALZHEIMER’S DISEASE
Songül Şahin
Pages: 351-362
Published: 16 Nov 2022
Views: 417
Downloads: 56
Abstract: This study reports in silico studies on approved type 2 diabetes mellitus (T2DM) drugs to combat aggregation-forming segments of tau and amyloid-β proteins in Alzheimer’s disease (AD). The segments include 16-VQIVYK-21, 37-KLVFFA-42, 275-GGVVIA-280, 306-VQIINK-311. Ligand library includes only approved thirty-one small molecule species whose molecular weight is lower than 500 g/mol. The study aims to find one or more common small molecule inhibitors for four targets by adopting a multi- target drug design strategy. In this study, EGCG (Epigallocatechin Gallate) has been chosen as a positive control compound compared to the T2DM drugs. According to molecular docking results, common for four targets, five lead drugs for drug repurposing are suggested further experimental examination with combination or single-drug therapy methods. Lead molecules have higher docking scores from EGCG. In the determined five drugs, which are linagliptin, glimepiride, teneligliptin, canagliflozin, and glipizide, linagliptin has the highest docking score and so is advised as the most potent inhibitor candidate of tau and amyloid-β fibrils.
Keywords: molecular docking, tau aggregation, amyloid-β, alzheimer’s disease, type 2 diabetes mellitus, drug repurposing
Cite this article: Songül Şahin. IN SILICO ASSESSMENT OF TYPE 2 DIABETES MELLITUS DRUGS AGAINST AMYLOID-Β AND TAU AGGREGATION-FORMING SEGMENTS (KLVFFA, VQIVYK, GGVVIA, VQIINK) FOR ALZHEIMER’S DISEASE. Journal of International Scientific Publications: Materials, Methods & Technologies 16, 351-362 (2022). https://www.scientific-publications.net/en/article/1002537/
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