Abstract
Obesity is a complex and major public health concern known to exacerbate many diseases. There are increasing evidences stating the obese people due to adiposity are getting more susceptible to immune deficiency disorders. Tangeretin is a key member of flavonoids reported to have many favourable biological activities. In search of novel leads in ameliorating obesity and related immunodeficiency, the present study is aimed at the in silico evaluation of tangeretin derivatives to assess their biological role. Initially tangeretin derivatives are designed by molecular manipulation approach.Drug likeness and bioactivity score prediction was done using Molinspiration web tool. Swiss ADME prediction and toxicological predictions were performed. In silico Molecular Docking studies were performed by employing a flexible ligand docking approach using Schrodinger on the protein targets namely leptin, Fat mass and obesity associated protein (FTO), Pancreatic lipase, Peroxisome proliferated receptor (PPARɣ) and NADH oxidase. Further the electronic parameters were computed for the best fitted ligands by DFT analysis. The evaluation of results was made based on Glide (Schrodinger) dock score. Out of 18 screened compounds, some of them showed the best docking scores with the targets when compared with the standard (Lovastatin). Particularly the two ligands (L-13 and L-8) showed the best binding score with all five targets. Moreover, DFT analysis carried out for the tangeretin and best fitted ligands (L13 and L8) substantiated the other in silico studies. These findings probably provide excellent lead candidates for the development of therapeutic drugs in combating obesity and related immune deficiency.
Highlights
Obesity is a major public health concern all over the world and its prevalence is increasing day by day
Less well known is the fact that there is a link between obesity and impaired immune function
There are increasing evidences stating the obese people due to adiposity are getting more susceptible to infectious diseases
Summary
Obesity is a major public health concern all over the world and its prevalence is increasing day by day. It is a major contributor to the global burden of chronic diseases and complications including cardiovascular disorders, diabetes, renal toxicity, inflammation related disorders etc [1]. Less well known is the fact that there is a link between obesity and impaired immune function. There are increasing evidences stating the obese people due to adiposity are getting more susceptible to infectious diseases. Further as per reports of WHO it was clear that of 2.5 million COVID-19 deaths reported in February 2021, 2.2 million were reported in countries where more than half of the population are classified as overweight[2]. There is a dire need to concentrate on the discovery of drugs to combat obesity and to enhance the immune responses
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