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Journal of Pharmacognosy and Phytochemistry

Journal of Pharmacognosy and Phytochemistry

Vol. 12, Issue 1 (2023)

Virtual screening, molecular docking and ADME/T properties analysis of neuroprotective property present in root extract of chinese skullcap against β-site amyloid precursor protein cleaving enzyme 1 (BACE1) in case of alzheimer’s disease

Author(s):

Kashif Abbas, Mudassir Alam, Villayat Ali and Mohd Ajaz

Abstract:

Alzheimer’s disease (AD) is one the most prevalent and common neurodegenerative disorder affecting a large population globally. The AD is characterized and diagnosed by the aggregation of Aβ plaques between neuronal synapses. Numerous causative factors are suggested by the researchers for the onset and progression of the AD. The anomaly in the glycosylation mechanism is investigated to play major role in formation of amyloid beta plaque (Aβ) from amyloid precursor protein (APP). The β-site amyloid precursor protein cleaving enzyme 1 (BACE1) which is also known as β-secretase is found to be prime initiator of Aβ as it cleaves APP’s extracellular domain and further leads to formation of toxic plaques. BACE1 draw attention of the researcher around the world as the potent therapeutic target for the treatment of AD as its overexpression is directly associated with pathophysiology of the disorder. The biggest hurdle in therapeutic strategies in context to neurological disorder is the ability of the drug compound to cross blood brain barrier (BBB). The aim of our study is to virtually screen naturally occurring active compounds in the Scutellaria baicalensis plant’s root extract as possible candidate for BACE1 inhibitor drugs. We retrieved the three-dimensional model of BACE1 protein (PDB ID: 2ZHV) from protein data bank. Using in-silico molecular docking programs and models, we performed virtual screening of the compounds found in the Scutellaria root extract and observed good docking score ranging from-5.9 to-7.7. The best docking score was found to be of isoscutellarin followed by norwogonin, apigenin, carthamidin, dihydrooxylin and genkwanin. Interestingly, five compounds were found to be blood brain permeable namely pellitorine, futoamide, dihydropiperlonguminin, chrysin and dihydrooroxylin. We conclude that selected compounds may be a potential candidate for novel therapeutic agent to treat and slow down the progression of AD.

Pages: 146-153  |  647 Views  267 Downloads


Journal of Pharmacognosy and Phytochemistry Journal of Pharmacognosy and Phytochemistry
How to cite this article:
Kashif Abbas, Mudassir Alam, Villayat Ali and Mohd Ajaz. Virtual screening, molecular docking and ADME/T properties analysis of neuroprotective property present in root extract of chinese skullcap against β-site amyloid precursor protein cleaving enzyme 1 (BACE1) in case of alzheimer’s disease. J Pharmacogn Phytochem 2023;12(1):146-153.

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