Journal of
Bioinformatics and Sequence Analysis

  • Abbreviation: J. Bioinform. Seq. Anal.
  • Language: English
  • ISSN: 2141-2464
  • DOI: 10.5897/JBSA
  • Start Year: 2009
  • Published Articles: 46

Full Length Research Paper

Molecular docking studies on oxidosqualene cyclase with 4-piperidinopyridine and 4-piperidinopyrimidine as its inhibitors

G. Jhansi Rani*, M. Vinoth and P. Anitha  
Department of Biochemistry and Bioinformatics, Hindustan College of Arts and Science, Chennai, India.
Email: [email protected]

  •  Accepted: 22 February 2011
  •  Published: 31 March 2011

Abstract

 

Oxidosqualene cyclase (OSC) or Lanostrol Synthase is one of the major enzyme in cholesterol biosynthesis. OSC is involved in conversion of squalene to lanosterol. Increased level of cholesterol in blood leads to hypercholesterolemia and major risk factor for cardiovascular diseases. Statin drug molecule is developed to inhibit HMGCoA, which is the first enzyme of cholesterol biosynthesis showed major side effects. Insilico predictions based on the crystal structure of OSC are performed. Active molecular docking studies using GOLD software reveals 4-piperidinopyridine and 4-piperidinopyrimidine (piperidino derivatives) are potent inhibitors of OSC and satisfy ADME properties. The PASS (Prediction of Activity Spectra for Substances) prediction results show the inhibiting activity of OSC enzyme.

 

Key words: Oxidosqualene cyclase (OSC), piperidino derivatives, molecular docking, toxicity testing, prediction of activity spectra for substances (PASS).