Investigation of Some Inhibitors of Alzheimer Associated Amyloid Beta Aggregation by Quantum Optimization and Molecular Docking Simulation
- سال انتشار: 1397
- محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
- کد COI اختصاصی: ISPTC21_064
- زبان مقاله: انگلیسی
- تعداد مشاهده: 498
نویسندگان
Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan
Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan
Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan
چکیده
Alzheimer’s disease (AD) is a neurodegenerative disorder that leads to the death of braincells and cognitive decline. Aggregation of extracellular amyloid plaque containing amyloid β-peptide (Aβ) and intracellular neurofibrillary tangles containing tau protein is two main causes ofAlzheimer s disease [1]. The most abundant forms of Aβ are the Aβ1–40 and Aβ1–42. Aβ42 ismore prone to self-assemble and therefore more toxic than Aβ40B [2]. This study is a report ofquantum mechanics-guided ligand optimization and docking of six plant-based compoundsagainst two forms of Aβ42 (PDB ID: 2BEG and 2MXU). The three-dimensional (3D) structuresof the ligands were built and their geometries were optimized through Gaussian 09W. Themolecular docking and 2D ligand interactions were conducted by Molsoft ICM-Pro 3.8-6a. Theresults indicated that binding to the 2BEG fibril was more desirable than to 2MXU. Dockingresults show that the semi-empirical binding energy (ICM score) between Curcumin, RosmarinicAcid, Apigenin, Quercetin, Melatonin, O-vanillin with 2BEG are about to -26.07, -22.39, -21.05,-20.82, -16.57, -15.35 kcal/mol, respectively. Among them, curcumin represents more stableinteraction energy (-26.07). The most important interaction is hydrogen bond that is formedbetween O of CO with G37 in a distance around 2.634 Å and another between H of OH with L17which had 3.178 Å length.کلیدواژه ها
Alzheimer Disease, Amyloid Beta, Molecular Docking, Quantum Optimization, Aggregationمقالات مرتبط جدید
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