A Subtraction Genomics-Based Approach to Identify and Characterize New Drug Targets in Bordetella pertussis: Whooping Cough

Jamal, Alam; Jahan, Sadaf; Choudhry, Hani; Rather, Irfan A.; Khan, Mohammad Imran

doi:10.3390/vaccines10111915

Cited by 4 publications

(1 citation statement)

References 26 publications

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“…Next-generation AChE inhibitors have attracted interest among researchers, and potential candidates derived from a non-alkaloid class of molecules such as flavonoids have been identified [10]. However, they provide only temporary and incomplete relief of symptoms.…”

Section: Introductionmentioning

confidence: 99%

Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer’s Disease

Ahmad,

Alotibi,

Alghamdi

et al. 2024

Molecules

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Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) are enzymes that break down and reduce the level of the neurotransmitter acetylcholine (ACh). This can cause a variety of cognitive and neurological problems, including Alzheimer’s disease. Taxifolin is a natural phytochemical generally found in yew tree bark and has significant pharmacological properties, such as being anti-cancer, anti-inflammatory, and antioxidant. The binding affinity and inhibitory potency of taxifolin to these enzymes were evaluated through molecular docking and molecular dynamics simulations followed by the MMPBSA approach, and the results were significant. Taxifolin’s affinity for binding to the AChE–taxifolin complex was −8.85 kcal/mol, with an inhibition constant of 326.70 nM. It was observed to interact through hydrogen bonds. In contrast, the BChE–taxifolin complex binding energy was observed to be −7.42 kcal/mol, and it was significantly nearly equal to the standard inhibitor donepezil. The molecular dynamics and simulation signified the observed interactions of taxifolin with the studied enzymes. The MMPBSA total free energy of binding for AChE–taxifolin was −24.34 kcal/mol, while BChE–taxifolin was −16.14 kcal/mol. The present research suggests that taxifolin has a strong ability to bind and inhibit AChE and BChE and could be used to manage neuron-associated problems; however, further research is required to explore taxifolin’s neurological therapeutic potential using animal models of Alzheimer’s disease.

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Section: Introductionmentioning

confidence: 99%