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The statistical parameters of pharmacophore (Hypo1) included lowest total cost of 115.63, highest cost difference of 135.00, lowest RMSD of 0.70 and the highest correlation of 0.98. The pharmacophore was validated by Fischer\u2019s Randomization and Test Set validation, and used as screening tool for chemical databases. The screened compounds were filtered by fit value ([Formula: see text]), estimated Inhibitory Concentration (IC[Formula: see text]) ([Formula: see text]), Lipinski\u2019s Rule of Five and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Descriptors to identify drug-like compounds. Furthermore, the drug-like compounds were docked into the active site of HDAC6. The best docked compounds were selected having goldfitness score [Formula: see text] and [Formula: see text], and hydrogen bond interaction with catalytic active residues. Finally, three inhibitors having sulfamoyl group were selected by Molecular Dynamic (MD) simulation, which showed stable root mean square deviation (RMSD) (1.6\u20131.9[Formula: see text]\u00c5), lowest potential energy ([Formula: see text][Formula: see text]kJ\/mol), and hydrogen bonding with catalytic active residues of HDAC6.<\/jats:p>","DOI":"10.1142\/s0219720018400152","type":"journal-article","created":{"date-parts":[[2018,4,27]],"date-time":"2018-04-27T02:20:08Z","timestamp":1524795608000},"page":"1840015","source":"Crossref","is-referenced-by-count":7,"title":["Investigation of non-hydroxamate scaffolds against HDAC6 inhibition: A pharmacophore modeling, molecular docking, and molecular dynamics simulation approach"],"prefix":"10.1142","volume":"16","author":[{"given":"Amir","family":"Zeb","sequence":"first","affiliation":[{"name":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), 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