Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Phytochemical Extraction, QSAR and Molecular Docking Analysis of the Total Flavonoids from Green Tea as Aldose Reductase Inhibitors
Author(s): Jayasree Ganugapati, Vardhini Ganesh, Sirisha Mukkavalli, Sahiti AtimamulaTea is one of the most popular beverages consumed worldwide. It is consumed in different parts of the world as green (unfermented), black (fermented), or Oolong tea (Semi fermented). Amongst these, the most significant effects on human health have been observed with the consumption of green tea. The present study aims at identifying simple methods for performing qualitative and quantitative analysis of green tea leaves for the presence of flavonoids and molecular docking analysis of green tea flavonoids as aldose reductase inhibitors as a potential cure for diabetic retinopathy, neuropathy and nephropathy. Extraction was performed using tea bags and the wholesale leaves as samples and alcohol and water as solvents. Phytochemical analysis and identification was performed by employing Thin Layer Chromatography (TLC) and High Performance Liquid Chromatography (HPLC). A molecular docking study was performed to understand the interactions of aldose reductase enzyme (PDB ID: 3G5E) with the phytochemicals identified in green tea leaves. Quantitative Structure–Activity Relationship (QSAR) studies were carried out using Build QSAR and Molecular properties were calculated using MedChem designer. Docking and the QSAR studies indicate that the phytochemicals present in the green tea leaves extract could inhibit the activity of Aldose reductase enzyme due to their interactions with the binding pocket. The phytochemical studies enabled us to understand that green tea extract was indeed a rich source of flavonoids. Hence by consumption of these phytochemicals in green tea we could combat the complications of diabetes i.e., retinopathy, neuropathy and nephropathy.
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