| Yazarlar (8) |
Doç. Dr. Erbay KALAY
Kafkas Üniversitesi, Türkiye |
Sevki Adem
|
|
Yeliz Demir
|
|
Osman Nuri Aslan
|
|
Engin Sahin
|
|
Volkan Eyupoglu
|
|
Ravi Rawat
|
|
Veysel Comakli
|
| Özet |
| In this paper, a series of novel hydrazones derived from L-phenyl alanine were synthesized in four steps and employed to inhibit α-glucosidase through kinetic studies, molecular docking, and molecular dynamics analyses. Among the synthesized compounds, 8, 15, and 16 exhibited the strongest inhibitory effects, with IC values of 31.08 μM, 24.15 μM, and 19.47 μM, respectively, surpassing the standard inhibitor acarbose (79.63 μM). Molecular docking studies revealed robust interactions, with compound 16 achieving the highest MolDock score of -176.316. Molecular dynamics simulations were conducted to evaluate the binding affinity of compound 16 to the isomaltase enzyme from Saccharomyces cerevisiae (3A4A). The most favorable docking pose was subjected to further analysis through MD simulations under dynamic conditions. The MMGBSA analysis of the simulation cluster indicated a strong binding affinity of approximately -43.06 kcal/mol, highlighting the compound's potential for modulating α-glucosidase activity. These results underscore the potential of bromine and hydroxyl-substituted hydrazones to modulate isomaltase activity, with therapeutic implications for hyperglycemia and obesity management. |
| Anahtar Kelimeler |
| Hydrazones | Molecular docking | And molecular dynamics | alpha-Glucosidase |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS |
| Dergi ISSN | 0003-9861 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2025 |
| Cilt No | 768 |
| Doi Numarası | 10.1016/j.abb.2025.110368 |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0003986125000815 |
