Molecular Docking Reveals the Pharmacological Properties of Natural Molecules as Potential Candidates in Similar Behaviors of Aliskiren
Keywords:
Renin inhibitor, Aliskiren, AutoDock Vina ToolAbstract
Hypertension account for one of the most causes of cardiovascular diseases (CVDs) progression leading to disability and mortality worldwide and there are several antihypertensive drugs to manage this condition. In spite of the presence of several drugs, the research in this sector keep going forward because the final target is the personalized medicine with totally or very low side effects. In this paper we want to study a new class like last frontier of antihypertensive drugs. The progenitor is aliskiren one drug recently approved like direct inhibitor of renin and consequently the next cascade of angiotensin, aldosterone that control the blood pressure. In this paper we want to evaluate a series of new natural molecules in order to find the best molecules that act similarly the aliskiren and possibly with more antihypertensive efficacy and without side effects. For the goal, several natural compound has been screened measuring the capacity of singles molecule of binding in the site of the renin. We did a comparison with the aliskiren. As for the methodology we used a computational approaches with appropriate software to measure the docking step measuring parameters like binding energy on the site of interaction with the molecules evaluating potential inhibitors of renin. The protein Crystal Structure of Renin and 44 natural compounds were downloaded from Protein Data Bank and accurately prepared before to run with Autodock Vina and Autodock 4 analysis. Results: Two potential candidates were found to have a superior binding with renin, compared to Aliskiren, with a range of 2-3 kcal/mol Binding energy scores. In favour of this simple bioinformatics investigation, we evaluated, previously a validation method of docking analysis to support this hypothesis. Conclusions: this study offer a stimulus for further research in this last groups of antihypertensive drugs, that block the RAAS pathway at the point of activation and recognized as the preferred pharmacologic approach system.
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