Genes to drug: an in-silico approach to design a drug for Huntington disease (HD) in Homo sapiens
by Sachin Kumar; Shivalika Panwar; Manoj Kumar Sharma; Manoj Kumar Sharma
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 14, No. 3, 2021

Abstract: The current study is carried out using in silico approach to find some potent drug molecule against Huntington's disease. Mutant Huntingtin protein (HTT), HTT-interacting protein 1 (HIP-1) were used as the target protein for drug designing. Swiss PDB Viewer (SPDBW) was used for active site determination. Ligands were prepared through Molinspiration Cheminformatics following Lipinski rule of five (RO5). Bioinformatics software Molegro virtual Docker (MVD) and HEX were used for docking between the ligands and target proteins. Eleven ligands were prepared and compared with drugs based on MolDock score and hydrogen bond score. Four ligands - named [1-benzyl-6bromo-8-((4-ethyl-2hydroxy-2H- pyran-6y1)methyl)-4-hydroxy-7,8dihydro-1,8-naphthydrin-2(1H)-one], [4-((3-amino- 5bromocyclohexyl)methoxy)-5-butyl-6hydroxydechydronaphthalene-2-carboxylic acid], [3- amino-2-chloro-13-(2-hydroxybutyl)-5-nitro-2,3-dihydro-7H-benzo[c][1,4]dioxino[2,3-h] xanthen-7-one] and [3-(3'-bromo-[1,1'-bi(cyclohexan)]-3-y1)-6-(4-methoxy-4-oxobutanamido)hexanoic acid] respectively with most appropriate values as -731.31 for MolDock score and -33.51 for H-Bond score are found to be potential drug candidate for Huntington's Disease.

Online publication date: Fri, 20-Aug-2021

The full text of this article is only available to individual subscribers or to users at subscribing institutions.

 
Existing subscribers:
Go to Inderscience Online Journals to access the Full Text of this article.

Pay per view:
If you are not a subscriber and you just want to read the full contents of this article, buy online access here.

Complimentary Subscribers, Editors or Members of the Editorial Board of the International Journal of Computational Biology and Drug Design (IJCBDD):
Login with your Inderscience username and password:

Username:        Password:          Forgotten your password?

Want to subscribe?
A subscription gives you complete access to all articles in the current issue, as well as to all articles in the previous three years (where applicable). See our Orders page to subscribe.

If you still need assistance, please email subs@inderscience.com