TITLE

Docking studies to investigate interactions of vasicine molecule with oxidative enzymes

AUTHOR(S)
Kumar, Priyanka Manoj; Saluja, Sonam; Pant, Mamta; Rachana; Jain, Chakresh Kumar
PUB. DATE
November 2011
SOURCE
Journal of Pharmacy Research;Nov2011, Vol. 4 Issue 11, p3907
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Vasicine, the active component of the plant, Adhatoda vasica, is well known for its in anti-inflammatory activity in various oxidatively stressed conditions. Oxidative stress is a result of increased activation of the endogenous oxidant enzymes viz. inducible nitric oxide synthase (iNOS) and myeloperoxidase (MPO). Antioxidant activity of vasicine molecule is reported in various inflammatory conditions but, till date its exact molecular targets are not known. There is a possibility that oxidant enzymes might be targeted and inhibited by vasicine and might contribute to its antioxidant activity. The focus of current study is to investigate that iNOS and MPO can be the possible molecular targets for vasicine. Vasicine was docked with two enzymes i.e iNOS and MPO separately, using different docking softwares Autodock 4, Schrodinger (Glide 5.0) and Argus Lab 4.0.1. Docking results of vasicine molecule with human iNOS and human MPO showed favorable interactions through glide scores: -7.52 and -6.52 and binding energies: -29.7 Kcal/mol and -25.2Kcal/mol, respectively. One H-bond between vasicine and Asn370 and, two H-bonds between vasicine with Arg323 were identified on the active sites of iNOS and MPO, respectively. Similar results were obtained with murine and bovine enzymes as well. The docking results in our studies are in coherence to strengthen the molecular interactions and their mechanism.
ACCESSION #
74292578

 

Related Articles

  • Synthesis and biological activities of some new pyrimidine derivatives from chalcones. Kachroo, Monica; Panda, Rakesh; Yadav, Yadavendra // Der Pharma Chemica;2014, Vol. 6 Issue 2, p352 

    Chalcones have been reported to present various biological activities such as anti-inflammatory, antioxidant, antitubercular, antibacterial activities. It is a basic moiety of many heterocyclic systems containing oxygen, sulphur and nitrogen. Nitrogen containing heterocyclic derivatives...

  • Valproic Acid Attenuates Lipopolysaccharide-Induced Acute Lung Injury in Mice. Ji, Mu-huo; Li, Guo-min; Jia, Min; Zhu, Si-hai; Gao, Da-peng; Fan, Yun-xia; Wu, Jing; Yang, Jian-jun // Inflammation;Dec2013, Vol. 36 Issue 6, p1453 

    Valproic acid (VPA) has been shown to exert anti-inflammatory and antioxidant effects in a range of diseases including septic shock. However, the effects of VPA on lipopolysaccharide (LPS)-induced acute lung injury (ALI) remains not well understood. We found that VPA pretreatment attenuated the...

  • The smoking-associated oxidant hypothiocyanous acid induces endothelial nitric oxide synthase dysfunction. TALIB, Jihan; KWAN, Jair; RAHMANTO, Aldwin SURYO; WITTING, Paul K.; DAVIES, Michael J. // Biochemical Journal;1/ 1/2014, Vol. 457 Issue 1, p89 

    Smokers have an elevated risk of cardiovascular disease but the origin(s) of this increased risk are incompletely defined. Considerable evidence supports an accumulation of the oxidantgenerating enzyme MPO (myeloperoxidase) in the inflamed artery wall, and smokers have high levels of SCN-, a...

  • Neuroprotective Effect of Kaempferol Glycosides against Brain Injury and Neuroinflammation by Inhibiting the Activation of NF-κB and STAT3 in Transient Focal Stroke. Yu, Lu; Chen, Chu; Wang, Liang-Fen; Kuang, Xi; Liu, Ke; Zhang, Hao; Du, Jun-Rong // PLoS ONE;Feb2013, Vol. 8 Issue 2, p1 

    Background: Ischemic brain injury is associated with neuroinflammatory response, which essentially involves glial activation and neutrophil infiltration. Transcription factors nuclear factor-κB (NF-κB) and signal transducer and activator of transcription 3 (STAT3) contribute to ischemic...

  • Inducible Nitric Oxide Synthase - Time for Reappraisal. Lirk, Philipp; Hoffmann, Georg; rieder, Josef // Current Drug Targets - Inflammation & Allergy;Mar2002, Vol. 1 Issue 1, p89 

    Inducible nitric oxide synthase (iNOS) is one of three key enzymes generating nitric oxide (NO) from the amino acid L-arginine. iNOS-derived NO plays an important role in numerous physiological and pathophysiological conditions, e.g. blood pressure regulation, inflammation, infection, and the...

  • Regulatory interactions between inducible nitric oxide synthase and eicosanoids in glomerular immune injury. Lianos, Elias A.; Guglielmi, Kelly; Sharma, Mukut // Kidney International;Mar1998, Vol. 53 Issue 3, p645 

    Investigates the regulatory interactions between the nitric oxide synthase and eicosanoids in glomerular immune injury. Activation of the inducible nitric oxide synthase from the cyclooxygenation; Effects of arachidonate cyclooxygenation and lipoxygenation eicosanoids on iNOS expression;...

  • Macula densa nitric oxide synthase: Expression, regulation, and function. Wilcox, Christopher S.; Welch, William J. // Kidney International Supplement;Sep1998, Issue 67, pS-53 

    Investigates the macula densa (MD) nitric oxide synthase. Microperfusion of L-arginine (L-arg) into the MD of low salt; Enhancement on the absorption of L-arg during high-salt; Effect of salt restriction on tubuloglomerular feedback.

  • Aminoguanidine, an inducible nitric oxide synthase inhibitor, plus N-acetylcysteine treatment reduce the lipopolysaccharide-augmented hepatotoxicity in rats with cirrhosis. Dogru-Abbasoglu, S; Balkan, J; Kanbagli, �; �evikbas, U; Ayka�-Toker, G; Uysal, M // Human & Experimental Toxicology;Jul2002, Vol. 21 Issue 7, p359 

    Hepatic cirrhosis is produced in rats by administration of thioacetamide (TAA) (0.3 g/L tap water for a period of three months). This treatment caused an increase in oxidative stress in the liver. Lipopolysaccharide (LPS) administration (5 mg/kg) to rats with cirrhosis was observed to increase...

  • Expression of endothelial and inducible nitric oxide synthase in human glomerulonephritis. Furusu, Akira; Miyazaki, Masanobu; Abe, Katsushige; Tsukasaki, Shoko; Shioshita, Kei; Sasaki, Osamu; Miyazaki, Kenichi; Ozono, Yoshiyuki; Koji, Takehiko; Harada, Takashi; Sakai, Hideto; Kohno, Shigeru // Kidney International;Jun1998, Vol. 53 Issue 6, p1760 

    Expression of endothelial and inducible nitric oxide synthase in human glomerulonephritis. The presence of nitric oxide (NO) in the kidney has been implicated in the pathogenesis of human glomerulonephritis. However, the exact type of glomerular cells that express NO synthase (NOS) and the NOS...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics