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• W2912159735 abstract "Abstract Human histone deacetylase isoform 6 ( HDAC 6) has been shown to have an immense role in cell motility and aggresome formation and is being an attractive selective target for the treatment of multiple tumour types and neurodegenerative conditions. The discovery of selective HDAC 6 inhibitors with new chemical functionalities is therefore of utmost interest to researchers. In order to examine the structural requirements for HDAC 6‐specific inhibitors and to derive predictive model which can be used for designing new selective HDAC 6 inhibitors, a three‐dimensional quantitative structure–activity relationship study was carried out on a diverse set of ligands using common feature‐based pharmacophore alignment followed by employing comparative molecular field analysis (Co MFA ) and comparative molecular similarity indices analysis (Co MSIA ) techniques. The models displayed high correlation of 0.978 and 0.991 for best Co MFA and Co MSIA models, respectively, and a good statistical significance. The model could be used for predicting activities of the test set compounds as well as for deriving useful information regarding steric, electrostatic, hydrophobic properties of the molecules used in this study. Further, the training and test set molecules were docked into the HDAC 6 binding site and molecular dynamics was carried out to suggest structural requirements for design of new inhibitors." @default.
• W2912159735 created "2019-02-21" @default.
• W2912159735 creator A5000658375 @default.
• W2912159735 creator A5004432549 @default.
• W2912159735 creator A5008128993 @default.
• W2912159735 creator A5078461257 @default.
• W2912159735 date "2019-02-14" @default.
• W2912159735 modified "2023-10-16" @default.
• W2912159735 title "Combined comparative molecular field analysis, comparative molecular similarity indices analysis, molecular docking and molecular dynamics studies of histone deacetylase 6 inhibitors" @default.
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• W2912159735 doi "https://doi.org/10.1111/cbdd.13488" @default.
• W2912159735 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30667160" @default.
• W2912159735 hasPublicationYear "2019" @default.
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