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Conceptualization and Synthesis of the First Inosito-Inositol (Decahydroxydecalin, DHD): In silico Binding to β-Amyloid Protein.

Showkat RashidBilal A BhatGoverdhan Mehta
Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2020)
Previously unknown entities in the form of 1,2,3,4,5,6,7,8,9,10-decahydroxydecalins (DHDs) have been conceptualized and the first member of this class, an inosito-inositol, has been synthesized from aromatic hydrocarbon naphthalene following a flexible strategy that is amenable to diversity creation. The DHD accessed here has been subjected to preliminary in silico evaluation with Aβ and may hold some promise in Alzheimer's disease therapeutics.
Keyphrases
  • molecular docking
  • amino acid
  • small molecule
  • cognitive decline
  • protein protein
  • big data
  • binding protein
  • molecular dynamics simulations
  • deep learning
  • solid state