Title: Genes to drug: an in-silico approach to design a drug for Huntington disease (HD) in Homo sapiens

Authors: Sachin Kumar; Shivalika Panwar; Manoj Kumar Sharma; Manoj Kumar Sharma

Addresses: Department of Bioinformatics, Janta Vedic College, Baraut, Baghpat, Uttar Pradesh, 250611, India ' Department of Bioinformatics, Janta Vedic College, Baraut, Baghpat, Uttar Pradesh, 250611, India ' Department of Botany, Janta Vedic College, Baraut, Baghpat, Uttar Pradesh, 250611, India ' Department of Bioinformatics, Janta Vedic College, Baraut, Baghpat, Uttar Pradesh, 250611, India

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.

Keywords: Huntington's disease; HIP-1; HTT; ligands; neurodegenerative disorder; haloperidol; GSK356278.

DOI: 10.1504/IJCBDD.2021.117184

International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.3, pp.190 - 201

Received: 16 Mar 2020
Accepted: 05 Jan 2021
Published online: 20 Aug 2021 *

Full-text access for editors Full-text access for subscribers Purchase this article Comment on this article