Hypertension is a multifactorial disease in which blood vessels are extensively exposed to a higher voltage than usual, this tension endures more strain on the heart leading to greater cardiac output to pump blood to the body. Hypertension is classified by the World Health Organization (WHO) as one of the main risk factors for disability and premature death in the world population. WHO has strengthened various health services around the world, listing the groups of basic medicines for high blood pressure such as: angiotensin-converting enzyme inhibitors, thiazide diuretics, beta blockers, long-acting calcium channel blockers, among other groups for drug treatment to the population with this condition. The discovery of new drugs with better activity and less toxicity for the treatment of Hypertension is a goal of the major importance. In this sense, theoretical models as QSAR can be useful to discover new drugs for hypertension treatment. For this reason, we developed a new multi-target-QSAR (mt-QSAR) model to discover new drugs. A public databases ChEMBL contain Big Data sets of multi-target assays of inhibitors of a group of receptors with special relevance in Hypertension was used. However, almost all the computational models known focus in only one target or receptor. In this work, Beta-2 adrenergic receptor, Adrenergic receptor beta, Type-1 angiotensin II receptor, Angiotensin-converting enzyme, Beta-adrenergic receptor, Cytochrome P450 11B2 and Renin were used as receptor inputs in the model. A Artificial Neural Network (ANN) is our statistical analysis. In that way, we used as input Topological Indices, in specific Wiener, Barabasi and Harary indices calculated by Dragon software. These operators quantify the deviations of the structure of one drug from the expected values for all drugs assayed in different boundary conditions such as type of receptor, type of assay, type of target, target mapping. Overall training performance was 90%. Overall Validation predictability performance was 90%.
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Hypertension: A mt-QSAR Model for Seeking New Drugs for the Hypertension Treatment using Multiple Conditions.
Published: 30 October 2015 by MDPI in The 19th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: Hypertension, mt-QSAR, Artificial neural Network