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Related Experiment Videos

Compound CID 9998128 Is a Potential Multitarget Drug for Alzheimer's Disease.

Nguyen Quoc Thai1,2,3, Zuzana Bednarikova4, Miroslav Gancar4

  • 1Institute for Computational Sciences and Technology , SBI building, Quang Trung Software City , Tan Chanh Hiep Ward, District 12, Ho Chi Minh City , Vietnam.

ACS Chemical Neuroscience
|May 19, 2018
PubMed
Summary

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Small molecule CID 9998128 shows promise for Alzheimer's disease (AD) treatment by inhibiting amyloid-beta (Aβ) aggregation and BACE-1 activity. The compound effectively clears Aβ fibrils, suggesting a dual therapeutic approach for AD.

Area of Science:

  • Neuroscience
  • Pharmacology
  • Computational Chemistry

Background:

  • Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by amyloid-beta (Aβ) plaques and neurofibrillary tangles.
  • Developing effective multitarget drugs for AD remains a significant challenge.

Purpose of the Study:

  • To investigate the potential of small molecule compound CID 9998128 as a multitarget therapeutic agent for Alzheimer's disease.
  • To elucidate the binding mechanisms and inhibitory effects of CID 9998128 on key AD pathological targets.

Main Methods:

  • In silico studies including all-atom simulation and MM-PBSA to analyze binding affinities.
  • In vitro experiments to assess inhibition of Aβ42 fibrillization and BACE-1 activity.
Keywords:
Alzheimer’s diseaseCID 9998128amyloidindazolemultitarget drugprotein aggregationβ-secretase

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Main Results:

  • CID 9998128 demonstrated strong binding to both Aβ42 fibrils and β-secretase, with van der Waals interactions being dominant.
  • The compound effectively inhibited Aβ42 amyloid fibrillization and cleared existing Aβ42 fibrils.
  • CID 9998128 dose-dependently decreased BACE-1 activity with an EC50 in the micromolar range.

Conclusions:

  • CID 9998128 is a promising multitarget drug candidate for AD, acting by preventing Aβ production and degrading Aβ aggregates.
  • Drug design for potent AD multitarget inhibitors should consider avoiding indazole moieties, as identified in CID 9998128.