Synthesis, characterizations of aryl-substituted dithiodibenzothioate derivatives, and investigating their anti-Alzheimer's properties
| dc.authorid | 0000-0001-7699-2008 | en_US |
| dc.authorid | 0000-0002-9000-7761 | en_US |
| dc.contributor.author | Çalışır, Ümit | |
| dc.contributor.author | Camadan, Yasemin | |
| dc.contributor.author | Çiçek, Baki | |
| dc.contributor.author | Akkemik, Ebru | |
| dc.contributor.author | Eyüpoğlu, Volkan | |
| dc.contributor.author | Adem, Şevki | |
| dc.date.accessioned | 2022-01-20T07:07:00Z | |
| dc.date.available | 2022-01-20T07:07:00Z | |
| dc.date.issued | 2021 | |
| dc.department | AÇÜ, Sağlık Hizmetleri Meslek Yüksekokulu, Eczane Hizmetleri Bölümü | en_US |
| dc.description | This work has been supported by Siirt University Scientific Research Projects Unit with project number 2018-S_I_UM_UH-053. | en_US |
| dc.description.abstract | The main objective of the present study was to synthesize potential inhibitor/activators of AChE and hCA I-II enzymes, which are thought to be directly related to Alzheimer's disease. Dithiodibenzothioate compounds were synthesized by thioesterification. Six different thiolate compounds produced were characterized by 1H-, 13C-NMR, FT-IR, LC-MS/MS methods. HOMO-LUMO calculations and electronic properties of all synthesized compounds were comprehensively illuminated with a semi-empirical molecular orbital (SEMO) package for organic and inorganic systems using Austin Model 1 (AM1)-Hamiltonian as implemented in the VAMP module of Materials Studio. In addition, the inhibition effects of these compounds for AChE and hCA I-II in vitro conditions were investigated. It was revealed that TE-1, TE-2, TE-3, TE-4, TE-5, and TE-6 compounds inhibited the AChE under in vitro conditions. TE-1 compound activated the enzyme hCA I while TE-2, TE-3 TE-4 compounds inhibited it. TE-5 and TE-6, on the other hand, did not exhibit a regular inhibition profile. Similarly, TE-1 activated the hCA II enzyme whereas TE-2, TE-3, TE-4, and TE-5 compounds inhibited it. TE-6 compound did not have a consistent inhibition profile for hCA II. Docking studies were performed with the compounds against AChE and hCA I-II receptors using induced-fit docking method. Molecular Dynamics (MD) simulations for best effective three protein-ligand couple were conducted to explore the binding affinity of the considered compounds in semi-real in-silico conditions. Along with the MD results, TE-1-based protein complexes were found more stable than TE-5. Based on these studies, TE-1 compound could be considered as a potential drug candidate for AD. Communicated by Ramaswamy H. Sarma | |
| dc.identifier.citation | Çalışır, Ü., Camadan, Y., Çiçek, B., Akkemik, E., Eyüpoğlu, V., & Adem, Ş. (2021). Synthesis, characterizations of aryl-substituted dithiodibenzothioate derivatives, and investigating their anti-Alzheimer's properties. Journal of Biomolecular Structure and Dynamics, | en_US |
| dc.identifier.doi | 10.1080/07391102.2021.2024884 | |
| dc.identifier.scopusquality | Q1 | |
| dc.identifier.uri | https://hdl.handle.net/11494/3707 | |
| dc.identifier.volume | Article in press | en_US |
| dc.identifier.wosquality | Q1 | |
| dc.indekslendigikaynak | Web of Science | |
| dc.indekslendigikaynak | Scopus | |
| dc.indekslendigikaynak | PubMed | |
| dc.institutionauthor | Camadan, Yasemin | |
| dc.language.iso | en | en_US |
| dc.publisher | Taylor and Francis Ltd. | en_US |
| dc.relation.ispartof | Journal of Biomolecular Structure and Dynamics | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Activation | en_US |
| dc.subject | Alzheimer | en_US |
| dc.subject | Drug | en_US |
| dc.subject | Inhibition | en_US |
| dc.subject | Thioesterification | en_US |
| dc.title | Synthesis, characterizations of aryl-substituted dithiodibenzothioate derivatives, and investigating their anti-Alzheimer's properties | en_US |
| dc.type | Article |
