Molecular Modelling of Some Ligands Against  Acetylcholinesterase to Treat Alzheimer’s Disease

Şaban Kalay; Hatice Akkaya

Makale detayları

Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease

Yazarlar:

Şaban Kalay | Hatice Akkaya

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.27 Issue 6, pp.2199-2209

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346290

pISSN:

2630-6344

Anahtar kelimeler:

Özet:

 Many molecular modeling methods have been used for the discovery of new drugs and compounds. Human acetylcholinesterase AchE, an important target for therapeutic drugs, is docked with AutoDock Vina software embedded in the UCSF Chimera, together with current drug ligands used in the treatment of Alzheimers disease and phytochemicals that slow the onset and progression of the disease. Considering protein ligand interactions, affinities and molecular properties, the variance map of the simulated quercetin-AchE complex yielded reasonable results with the molecular dynamics simulation program iMod server, and it can be said that this structure has the potential to act as an inhibitor.

 Many molecular modeling methods have been used for the discovery of new drugs and compounds. Human acetylcholinesterase AchE, an important target for therapeutic drugs, is docked with AutoDock Vina software embedded in the UCSF Chimera, together with current drug ligands used in the treatment of Alzheimers disease and phytochemicals that slow the onset and progression of the disease. Considering protein ligand interactions, affinities and molecular properties, the variance map of the simulated quercetin-AchE complex yielded reasonable results with the molecular dynamics simulation program iMod server, and it can be said that this structure has the potential to act as an inhibitor.

 Many molecular modeling methods have been used for the discovery of new drugs and compounds. Human acetylcholinesterase AchE, an important target for therapeutic drugs, is docked with AutoDock Vina software embedded in the UCSF Chimera, together with current drug ligands used in the treatment of Alzheimers disease and phytochemicals that slow the onset and progression of the disease. Considering protein ligand interactions, affinities and molecular properties, the variance map of the simulated quercetin-AchE complex yielded reasonable results with the molecular dynamics simulation program iMod server, and it can be said that this structure has the potential to act as an inhibitor.

 Many molecular modeling methods have been used for the discovery of new drugs and compounds. Human acetylcholinesterase AchE, an important target for therapeutic drugs, is docked with AutoDock Vina software embedded in the UCSF Chimera, together with current drug ligands used in the treatment of Alzheimers disease and phytochemicals that slow the onset and progression of the disease. Considering protein ligand interactions, affinities and molecular properties, the variance map of the simulated quercetin-AchE complex yielded reasonable results with the molecular dynamics simulation program iMod server, and it can be said that this structure has the potential to act as an inhibitor.

Makale detayları

Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease

Yazarlar:

Şaban Kalay | Hatice Akkaya

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.27 Issue 6, pp.2199-2209

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346290

pISSN:

2630-6344

Acetylcholinesterase

Alzheimer

molecular docking

molecular dynamics simulation

quercetin

Sayı

Makale detayları

Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease

Yazarlar: Şaban Kalay | Hatice Akkaya

Yayıncı: Marmara University

Ana Başlıklar: Pharmaceutical Chemistry

Dergi: Journal of Research in Pharmacy Vol.27 Issue 6, pp.2199-2209

Belge Tipi: Makale

Yayın Tarihi: 6/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001346290

pISSN: 2630-6344

Acetylcholinesterase

Alzheimer

molecular docking

molecular dynamics simulation

quercetin

Sayı

Yazarlar:

Şaban Kalay | Hatice Akkaya

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.27 Issue 6, pp.2199-2209

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346290

pISSN:

2630-6344