IN SILICO SCREENING OF SOME COMMERCIALLY AVAILABLE ALKALOIDS AGAINST ANGIOTENSIN CONVERTING ENZYME USING LAMARCKIAN GENETIC ALGORITHM

Arumugam Madeswaran

Abstract


Alkaloids are the dynamic components that may show an essential part in preventing the hypertension. Captopril, a known angiotensin converting enzyme inhibitor was considered as the standard. An in silico screening study was performed to detect the inhibitory potential of the alkaloids against angiotensin converting enzyme by using the Autodock 4.2 software. The alkaloids ajmaline, atropine, caffeine and emetine were selected for the present study. The results revealed that all the selected alkaloids exhibited binding energy ranging between -9.75 kcal/mol to -4.98 kcal/mol when compared with the standard (-5.38 kcal/mol). Inhibition constant (77.38 nM to 225.41 µM) and Intermolecular energy (-11.84 kcal/mol to -6.17 kcal/mol) of the alkaloids also concur with the binding energy.  Hence, these alkaloids can be further scrutinized for in vivo studies and thereby it may act as potential chemical entities for the prevention and treatment of hypertension.


Keywords


Alkaloids, Angiotensin converting enzyme, Binding energy, Inhibition constant, Intermolecular Energy

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DOI: http://dx.doi.org/10.5281/zenodo.3353473

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