Docking studies: In silico lipoxygenase inhibitory activity of some commercially available flavonoids
DOI:
https://doi.org/10.3329/bjp.v6i2.9408Keywords:
Binding energy, Flavonoid, Inhibition constant, LipoxygenaseAbstract
This study deals with the evaluation of the cyclooxygenase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like morin, naringenin, taxifolin, esculatin, daidzein, genistein, scopoletin, galangin and silbinin were selected. Azelastine, a known lipoxygenase inhibitor was used as the standard. Docking results showed that all the selected flavonoids showed binding energy ranging between -3.93 kcal/mol to -3.36 kcal/mol when compared with that of the standard (-3.70 kcal/mol). Intermolecular energy (-5.72 kcal/mol to -4.56 kcal/mol) and inhibition constant (1.31 mM to 3.43 mM) of the ligands also coincide with the binding energy. Morin contributed better lipoxygenase inhibitory activity because of its structural parameters.
Downloads
355
166 Read
13
References
Azam F, Prasad MVV, Thangavel N. Molecular docking studies of 1-(substituted phenyl)-3-(naphtha [1,2d] thiazol -2-yl) urea/thiourea derivatives with human adenosine A2A receptor. Bioinformation 2011; 6: 330-34.
Brash AR. Lipoxygenases: Occurrence, functions, catalysis, and acquisition of substrate. J Biol Chem. 1999; 274: 23679-82.
Cavasotto CN, Abagyan RA. Protein flexibility in ligand docking and virtual screening to protein kinases. J Mol Biol. 2004; 12: 209-25.
Chang MW, Ayeni C, Breuer S. Virtual screening for HIV protease inhibitors: A comparison of AutoDock 4 and vina. PLoS ONE. 2010; 5: 119-55.
Cosconati S, Forli S, Perryman AL, Harris R, Goodsell DS, Olson AJ. Virtual screening with AutoDock: Theory and practice. Exp Opin Drug Disc. 2010; 5: 597-607.
Cotter RL, Burke WJ, Thomas VS, Potter JF, Zheng J, Gendelman HW. Insights into the neurodegenerative process of Alzheimers disease: A role for mononuclear phagocyte-associated in?ammation and neurotoxicity. J Leukoc Biol. 1995; 65: 416-27.
Goodsell DS, Morris GM, Olson AJ. Automated docking of flexible ligands: Applications of Autodock. J Mol Recog. 1996; 9: 1-5.
Kantarci A, Dyke TEV. Lipoxins in chronic inflammation. Crit Rev Oral Biol Med. 2003; 14: 4-12.
Khokra SL, Husain A, Jyoti, Jain S. Pharmacophore modeling studies on anti-inflammatory butenolides. Der Pharmacia Sinica. 2011; 2: 241.
Konc J, Konc JT, Penca M, Janezic D. Binding-sites prediction assisting protein-protein docking. Acta Chim. Slov. 2011; 58: 396401.
Madeswaran A, Umamaheswari M, Asokkumar K, Sivashanmugam T, Subhadradevi V, Jagannath P. In silico docking studies of lipoxygenase inhibitory activity of commercially available flavonoids. J Comput Method Mol Design. 2011; 1: 65-72.
Mayes PA, Botham KM. Biosynthesis of fatty acids. In: Harpers Illustrated Biochemistry. Murray RK, Granner DK, Mayes PA, Rodwell VW (eds). 26th ed. New York, Lange Medical Books/McGraw-Hill, 2003, pp 173-79.
Orak HH, Baser I, Karkut ZK, Bilgin O, Orak A. Investigations of peroxidase and lipoxygenase enzyme activities and their relationships with colour and chemical characteristics in commercial dent corn (Zea Mays L.) Hybrids. J Agro Sci. 2010; 1: 33.
Park H, Lee J, Lee S. Critical assessment of the automated AutoDock as a new docking tool for virtual screening. Proteins 2006; 65: 549-54.
Saleshier FM, Suresh S, Anitha N, Karim J, Divakar MC. Design, docking and synthesis of some 6-benzimidazoyl pyrans and screening of their anti tubercular activity. Eur J Exp Biol. 2011; 1: 150-59.
Schames JR, Henchman RH, Seigel JS, Sotriffer CA, Ni H, McCammon A. Discovery of a Novel Binding Trench in HIV Integrase. J Med Chem. 2004; 47: 1879-81.
Sivakumar R, Lokesh N, Rajashekhar A, Ramu N, Saikishore P, Venkatanarayanan R. Docking studies on PPAR? of novel ?-phenoxy phenyl propionic acid derivatives as antidiabetic agent. Der Pharmacia Sinica. 2011; 2: 327.
Umamaheswari M, Madeswaran A, Asokkumar K, Sivashanmugam T, Subhadradevi V, Jagannath P. Study of potential xanthine oxidase inhibitors: In silico and in vitro biological activity biological activity biological activity biological activity. Bangladesh J Pharmacol. 2011; 6: 117-23.
Vadivu R, Lakshmi KS. In vitro and in vivo anti-inflammatory activity of leaves of Symplocos cochinchnensis (Lour) Moore ssp laurina. Bangladesh J Pharmacol. 2008; 3: 121-24.
Yu Z, Schneider C, Boeglin WE, Marnett LJ, Brash AR. Epidermal lipoxygenase products of the hepoxilin pathway selectively activate the nuclear receptor PPAR?. Lipids. 2007; 42: 491-97.
Zhang S, Kumar K, Jiang X. DOVIS: An implementation for high throughput virtual ening using Autodock. BMC Bioinformatics. 2008; 9: 126.
Published
How to Cite
Issue
Section
License
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).
