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In Silico ADMET And Docking Studies of 2,4-Dioxothiazolidine-5-Carboxylic–Acid-Amino acid and Dipeptide Hybrid esters as Potent Antidiabetic and Cardioprotective Agents using FlexX 2.1.3 .
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| Author:
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DEEPANWITA MAJI, S. SAMANTA
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| Abstract:
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ABSTRACT:
There is an alarming increase in the diabetic population due to improper life styles, improper metabolism of proteins, carbohydrates and fats, and heredity reasons. The high cost of existing modern treatment of diabetes and the related complications, especially cardiomyopathy, indicates a need for the development of newer and cheaper antidiabetic drugs. 2, 4- dioxothiazolidines are already reported to have potent antidiabetic activity. Amino acids form an integral part of our body system and are also becoming drug of choice owing to its ease and cheap synthetic approach. Various studies concluded that amino-acids h promote glucose transport and are also beneficial in the treatment of diabetes, for example exenatide (Incretin mimetics), pramlintide (amylin derivatives). So a virtual screening of 16 hybrid compounds of 2, 4- dioxothiazolidine-5-carboxylic –acid and amino- acids, have been carried out in this study. These hybrids were designed, their ADME studied using Qikprop 3.1, General and Oral Toxicity was done using OSIRIS software and PROTOX (Prediction of Rodent Oral Toxicity) respectively and finally molecular modeling and docking studies were carried out using FlexX 2.1.3 of LeadIT of BioSolveIT with the PPAR ? receptor (2PRG) and also AMPK enzyme (2UV4). The in silico ADME studies, docking scores were analyzed and finally 9 hybrid derivatives were identified, which can be established as potent antidiabetic as well as cardioprotective agents.
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| Keyword:
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, Docking, FlexX 2.1.3, Hybrid Compounds, Dipeptides
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