Drug Res (Stuttg) 2018; 68(07): 395-402
DOI: 10.1055/s-0043-125210
Original Article
© Georg Thieme Verlag KG Stuttgart · New York

Molecular Docking Studies on Isocytosine Analogues as Xanthine Oxidase Inhibitors

Subhajit Roy
1   Department of Pharmaceutical Chemistry, Indo-Soviet Friendship College of Pharmacy (ISFCP), Moga, India
,
Bawneet K. Narang
1   Department of Pharmaceutical Chemistry, Indo-Soviet Friendship College of Pharmacy (ISFCP), Moga, India
,
Manish K. Gupta
2   School of Pharmacy, Lloyd Institute of Management and Technology, Greater Noida, India
,
Vikrant Abbot
1   Department of Pharmaceutical Chemistry, Indo-Soviet Friendship College of Pharmacy (ISFCP), Moga, India
,
Virender Singh
3   Department of Chemistry, Dr. B. R. Ambedkar National Institute of Technology (NIT), Jalandhar, India
,
Ravindra K. Rawal
1   Department of Pharmaceutical Chemistry, Indo-Soviet Friendship College of Pharmacy (ISFCP), Moga, India
› Author Affiliations
Further Information

Publication History

received 19 September 2016

accepted 13 December 2017

Publication Date:
17 January 2018 (online)

Abstract

Flexible docking simulations were carried out on a series of isocytosine analogs as xanthine oxidase (XO) inhibitors. This was done by analysing the interaction of these compounds at the active site of XO. The binding free energies of the analogs were calculated using GoldScore. The binding modes of the best-fit conformation were studied, providing some handy important interactions. The results obtained henceforth provided an insight into the pharmacophoric structural requirements for XO inhibition for this class of molecules.

 
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