Pharmacophore mapping and atom based three dimensional qsar studies on novel mono and di hydroxamic acids as inhibitors of histone deacetylase 8

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Abstract

SUMMARY. Five-feature pharmacophores consisting of a dual hydrogen bond acceptor site and three aro-matic rings as characteristic pharmacophoric features were developed for a novel series of hydroxamic acid derivatives for the inhibition of HDAC 8. The hypothesis AARRR1 resulted in a statistically significant atom based 3D QSAR model with 0.7119 as R2 (regression coefficient) value and 0.7301 as Q2 (crossed correlation coefficient) was chosen as best hypothesis. The developed model was validated exter-nally by their predictive accuracy on a selected number of test molecules. Thus the QSAR equation was developed and tested successfully on the designed molecules. The equation was significant with values of standard deviation at 0.311, R2 value at 0.7119, stability at 0.557, Q2 value at 0.7301 and Pearson-r value at 0.9637. The built model could be useful for predicting the structural requirements that supports in the inhibition of HDAC 8.

Original languageEnglish
Pages (from-to)2538-2543
Number of pages6
JournalLatin American Journal of Pharmacy
Volume40
Issue number10
Publication statusPublished - 2021

All Science Journal Classification (ASJC) codes

  • Pharmaceutical Science
  • Drug Discovery

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