Design and in silico screening of aryl allyl mercaptan analogs as potential histone deacetylases (HDAC) inhibitors.

ABSTRACT: The Zn+2 HDACIs show promising anticancer activity. Allyl mercaptan (AM), a metastabilzed monomeric form of diallyl disulphide (DADS) shows better HDACI activity. The present work screens a dataset of aryl AM derivatives 1(a-g) for potential HDACI action via in silico models. DFT calculations predicted the geometrical parameters and frontier orbital calculations suggested better chemical reactivity. Negative chemical potential and NBO hyper conjugative interactions predicted their chemical stability. ADME study confirmed favourable drug likeliness. Molecular docked models suggested the formation of coordinate bond between sulphur of allylmercaptan and Zn2+ cofactor of HDAC8. Besides, models also predicted the dominance of hydrophobic interactions. The aryl AM analogs docked perfectly with

SUBMITTER: Singhal S 

PROVIDER: S-EPMC7225394 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature