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Virtual screening for novel inhibitors of human Histone Deacetylase 6: Promising new leads for Oral Squamous Cell Carcinoma

Sandhya Vijayasarathy, Jhinuk Chatterjee.

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Over 90% of Oral Cancers are Oral Squamous Cell Carcinomas (OSCCs). Despite having advanced treatment modalities, there is no significant improvement in the survival rate of Oral Cancer patients over the years. Thus, there arises a need for the identification of new drug targets besides development of new and effective drugs for this disease. Since Histone Deacetylase 6 (HDAC6), a class IIB member of HDAC family, is known to be upregulated in this disease in addition to being associated with tumor growth, it can be considered as a promising drug target for this disease. In this study, a structure-based virtual screening strategy was used to screen a library of 1,539 natural compounds from Naturally Occurring Plant-based Anti-cancerous Compound– Activity–Target (NPACT) database. Upon filtering and docking, top 30 hits were identified and two of them, namely Camptothecin and Diosgenin, were tested experimentally on OSCCs cell lines for anti-proliferative effects. Both of these compounds exhibited inhibitory activity against Oral Cancer cells, therefore suggesting that they can be potential HDAC6 inhibitors, which can further serve as promising leads for OSCCs.

Key words: Oral Squamous Cell Carcinoma, Histone deacetylase inhibitors, Virtual screening, Molecular Docking, Cell line study

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