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In Silico Screening of Bioactive Molecules From Elephantopus Scaber Linn. for Binding with Cardiac Potassium Ion Channels, Kir2.1 and Kir3.1

Prakash Kumar B* , Anu P. Abhimannue* , Mohind C. Mohan* , Esha Kuriakose** , Prakash Kumar B*

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Journal of Biochemistry and Biophysics 1(1):p 27-33, January - June 2016. | DOI:

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Abstract

 The earlier work in the lab has reported the identification of bioactive components from the methanolic extract of E. scaber Linn. These components are evaluated in silico for their cardiotonic properties and the binding energy is compared with positive controls; Dronaderone and azimilide, both class III antiarrhythmic drugs. The ligand, 2-amino-4-(4 henylpiperazino)-1,3,5-triazine had exhibited efficient binding with Kir2.1 channel with a low binding energy of -10.14 kcal/mol; which was comparatively lower than Dronaderone (-9.06 kcal/mol). Similar result was obtained with the cardiac potassium ion channel, kir3.1, where the ligand ononin had better binding efficiency than the positive control, Azimilide with binding energies of -9.24 kcal/mol and -8.8 kcal/mol respectively. The present study has revealed 2-amino-4-(4-phenylpiperazino)-1,3,5-triazine and ononin with better cardiotonic property that are devoid of arrhythmic side-effects.
Keywords: Cardiotonic Agents; Anti-Arrhythmic Drug; Elephantopus Scaber; Cardiac Potassium Ion Channels Kir2.1 and Kir3.1, Autodock 4, Lipinski Rule of Five.

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