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CoMSIA Study on Renin Inhibitors as Antihypertensives: SAR and 3D QSAR
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| Author:
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K.RAMYA , R. SURESH, HONNAVALLI YOGISH KUMAR
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| Abstract:
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Renin is an attractive target for lowering bold pressure and other various physiological functions. By applying the knowledge of computational tools many renin inhibitors were designed but aliskiren is the only drug approved by US FDA as direct renin inhibitor so for. And the only countable number of researchers focused to apply 3D QSAR knowledge to design novel a direct renin inhibitors so far. In the current study, 3D QSAR methodology such as the CoMSIA model was employed to build a correlation between the biological activity of compounds and their physiochemical properties. CoMSIA models were developed for a set of 32 renin inhibitors. The established CoMSIA models demonstrate high external predictability (r2pred of 0.983). CoMSIA counter maps outcomes offered abundant evidence to apprehend the structure-activity relationship. Graphical investigation of the top established model exposes the parts around the molecules that comprise a lesser or greater amount of hydrophobic groups, hydrogen bond acceptors (-F, -O, -N), hydrogen bond donors (-NH or -OH groups), electropositive groups and electronegative groups and however steric is significant feature for renin inhibition activity. Novel direct renin inhibitors may be designed, relying on 3D-QSAR counter maps analysis.
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| Keyword:
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coMSIA,3D-QSAR
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.SP3.120
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| Download:
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Request For Article
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