IN SILICO ANALYSIS AND MOLECULAR INTERACTIONS STUDIES OF SELECTED PHYTOCONSTITUENTS FROM ANDROGRAPHIS PANICULATA AS POTENTIAL INHIBITORS OF MONOAMINE OXIDASE B

Authors

  • Siva Sankari Department of Biotechnology, Mepco Schlenk Engineering College, Sivakasi, Tamilnadu, India
  • Kannan Ramaraj AU-KBC Research Centre, Madras Institute of Technology, Chennai, Tamilnadu, India
  • Shyam Kumar Rajaram Department of Biotechnology, Kamaraj College of Engineering and Technology. Virudhunagar, Tamilnadu.India
  • Ronaldo Anuf Alexander Department of Biotechnology, Kamaraj College of Engineering and Technology. Virudhunagar, Tamilnadu.India

Abstract

ABSTRACT
Objective: The objective of the present study is to explore novel drug lead constituents from Andrographis paniculata for the treatment of Parkinson's
disease.
Methods: Phytoconstituents from A. paniculata were screened, and their activity against the monoamine oxidase B (MAO-B) protein was analyzed using
Molegro Virtual Docker software. The binding energy and interaction of the phytoconstituents with the protein were analyzed. The phytoconstituents
were also analyzed for their compliance toward Lipinski's rule of five.
Results: Molecular docking studies were performed using Molegro Docking software. The compound neoandrographolide exhibited more potent
inhibitory activity with a MolDock score of −126.78 Kcal/mol compared to that of the standard drug Zelapar which exhibited a MolDock score of
−49.95 Kcal/mol. The docked pose of the compound neoandrographolide fits exactly at the active site with a maximum number of H-bond interactions.
Conclusion: The present study suggests that neoandrographolide could be used as a potent inhibitor of MAO-B protein. However, it has to be validated
using in-vivo and in-vitro studies to suggest the potency of neoandrographolide to inhibit the target protein, which could make neoandrographolide as
an effective drug lead for the treatment of Alzhemier's disease.
Keywords: Andrographis paniculata, Monoamine oxidase B protein, MolDock, Alzhemier's disease.

Downloads

Download data is not yet available.

References

REFERENCES

de Lau LM, Breteler MM. Epidemiology of Parkinson’s disease. Lancet

Neurol 2006;5(6):525-35.

Dauer W, Przedborski S. Parkinson’s disease: Mechanisms and models.

Neuron 2003;39(6):889-909.

Jankovic J. Parkinson’s disease: Clinical features and diagnosis.

J Neurol Neurosurg Psychiatry 2008;79(4):368-76.

Thomas T. Monoamine oxidase-B inhibitors in the treatment of

Alzheimer’s disease. Neurobiol Aging 2000;21(2):343-8.

Stern G. Neuroprotection by selegiline and other MAO inhibitors.

J Neural Transm Suppl 1998;52:99-107.

Levitt P, Pintar JE, Breakefield XO. Immunocytochemical demonstration

of monoamine oxidase B in brain astrocytes and serotonergic neurons.

Proc Natl Acad Sci U S A 1982;79(20):6385-9.

Edmondson DE, Binda C, Mattevi A. Structural insights into the

mechanism of amine oxidation by monoamine oxidases A and B. Arch

Biochem Biophys 2007;464(2):269-76.

Shih JC. Cloning, after cloning, knock-out mice, and physiological

functions of MAO A and B. Neurotoxicology 2004;25(1-2):21-30.

Sawamoto N, Piccini P, Hotton G, Pavese N, Thielemans K, Brooks DJ.

Cognitive deficits and striato-frontal dopamine release in Parkinson’s

disease. Brain 2008;131:1294-302.

Kumar MJ, Nicholls DG, Andersen JK. Oxidative alpha-ketoglutarate

dehydrogenase inhibition via subtle elevations in monoamine oxidase

B levels results in loss of spare respiratory capacity: Implications for

Parkinson’s disease. J Biol Chem 2003;278(47):46432-9.

Siddiqui A, Mallajosyula JK, Rane A, Andersen JK. Ability to delay

neuropathological events associated with astrocytic MAO-B increase

in a Parkinsonian mouse model: Implications for early intervention on

Asian J Pharm Clin Res, Vol 9, Issue 2, 2016, 239-242

Sankari et al.

disease progression. Neurobiol Dis 2011;43:527-32.

Kanokwan J, Nobuo N. Pharmacological aspects of Andrographis

paniculata on health and itws major diterpenoid constitute

andrographolide. J Health Sci 2008;54(4):370-81.

Mishra SK, Sangwan NS, Sangwan RS. Andrographis paniculata

(Kalmegh): A review. Pharmacogn Rev 2007;1:283-9.

Ramaraj K, Ronaldo Anuf A. Inhibition of FGFR2 signal transduction

in acne vulgaris using bioactive flavonoids: An in silico approach.

Asian J Med Pharm Sci 2014;2(2):136-42.

Thomsen R, Christensen MH. MolDock: A new technique for highaccuracy

molecular docking. J

Med

Chem 2006;49(11):3315-21.

Tebby C, Mombelli E, Pandard P, Péry AR. Exploring an ecotoxicity

database with the OECD (Q)SAR Toolbox and DRAGON descriptors

in order to prioritise testing on algae, daphnids, and fish. Sci Total

Environ 2011;409(18):3334-43.

Ronaldo Anuf A, Breethi N, Shahila S, Ramaraj K. In silico analysis

of plumbagin and its synthetic analogues as potential Bcl-2 inhibitors.

Asian J Med Pharm Sci 2014;2(2):108-14.

Lo HW, Xia W, Wei Y, Ali-Seyed M, Huang SF, Hung MC. Novel

prognostic value of nuclear epidermal growth factor receptor in breast

cancer. Cancer Res 2005;65(1):338-48.

Srivastava V, Gupta SP, Siddiqi MI, Mishra BN. Molecular docking

studies on quinazoline antifolate derivatives as human thymidylate

synthase inhibitors. Bioinformation 2010;4(8):357-65.

Published

01-03-2016

How to Cite

Sankari, S., K. Ramaraj, S. K. Rajaram, and R. A. Alexander. “IN SILICO ANALYSIS AND MOLECULAR INTERACTIONS STUDIES OF SELECTED PHYTOCONSTITUENTS FROM ANDROGRAPHIS PANICULATA AS POTENTIAL INHIBITORS OF MONOAMINE OXIDASE B”. Asian Journal of Pharmaceutical and Clinical Research, vol. 9, no. 2, Mar. 2016, pp. 239-42, https://mail.innovareacademics.in/journals/index.php/ajpcr/article/view/10560.

Issue

Section

Original Article(s)