Virtual Screening of Acetylcholinesterase Inhibitors Using the Lipinski’s Rule of Five and ZINC Databank

المؤلفون المشاركون

da Rocha, João Batista Teixeira
Caeran Bueno, Diones
Dalla Corte, Cristiane L.
Nogara, Pablo Andrei
Lissner, Lílian Juliana
Braga, Marcos M.
Rosemberg, Denis Broock
Saraiva, Rogério de Aquino

المصدر

BioMed Research International

العدد

المجلد 2015، العدد 2015 (31 ديسمبر/كانون الأول 2015)، ص ص. 1-8، 8ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2015-01-22

دولة النشر

مصر

عدد الصفحات

8

التخصصات الرئيسية

الطب البشري

الملخص EN

Alzheimer’s disease (AD) is a progressive and neurodegenerative pathology that can affect people over 65 years of age.

It causes several complications, such as behavioral changes, language deficits, depression, and memory impairments.

One of the methods used to treat AD is the increase of acetylcholine (ACh) in the brain by using acetylcholinesterase inhibitors (AChEIs).

In this study, we used the ZINC databank and the Lipinski’s rule of five to perform a virtual screening and a molecular docking (using Auto Dock Vina 1.1.1) aiming to select possible compounds that have quaternary ammonium atom able to inhibit acetylcholinesterase (AChE) activity.

The molecules were obtained by screening and further in vitro assays were performed to analyze the most potent inhibitors through the IC50 value and also to describe the interaction models between inhibitors and enzyme by molecular docking.

The results showed that compound D inhibited AChE activity from different vertebrate sources and butyrylcholinesterase (BChE) from Equus ferus (EfBChE), with IC50 ranging from 1.69 ± 0.46 to 5.64 ± 2.47 µM.

Compound D interacted with the peripheral anionic subsite in both enzymes, blocking substrate entrance to the active site.

In contrast, compound C had higher specificity as inhibitor of EfBChE.

In conclusion, the screening was effective in finding inhibitors of AChE and BuChE from different organisms.

نمط استشهاد جمعية علماء النفس الأمريكية (APA)

Nogara, Pablo Andrei& Saraiva, Rogério de Aquino& Caeran Bueno, Diones& Lissner, Lílian Juliana& Dalla Corte, Cristiane L.& Braga, Marcos M.…[et al.]. 2015. Virtual Screening of Acetylcholinesterase Inhibitors Using the Lipinski’s Rule of Five and ZINC Databank. BioMed Research International،Vol. 2015, no. 2015, pp.1-8.
https://search.emarefa.net/detail/BIM-1057082

نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)

Nogara, Pablo Andrei…[et al.]. Virtual Screening of Acetylcholinesterase Inhibitors Using the Lipinski’s Rule of Five and ZINC Databank. BioMed Research International No. 2015 (2015), pp.1-8.
https://search.emarefa.net/detail/BIM-1057082

نمط استشهاد الجمعية الطبية الأمريكية (AMA)

Nogara, Pablo Andrei& Saraiva, Rogério de Aquino& Caeran Bueno, Diones& Lissner, Lílian Juliana& Dalla Corte, Cristiane L.& Braga, Marcos M.…[et al.]. Virtual Screening of Acetylcholinesterase Inhibitors Using the Lipinski’s Rule of Five and ZINC Databank. BioMed Research International. 2015. Vol. 2015, no. 2015, pp.1-8.
https://search.emarefa.net/detail/BIM-1057082

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-1057082