Abstract: Bioactive chemicals derived from various parts of the fruit Vitis vinifera (grape fruit) have been proved to possess anti-diabetic, antioxidant, anti-inflammatory, skin-protecting, anti-cancer, and antibacterial properties in recent findings. This study used in silico ADMET analysis for chemical profiling, docking of procyanidin and anthocyanidin compounds identified in grape seed with the receptor aldose reductase (PDB ID: 1US0), and ligand binding capacity analysis. Simulation was used to evaluate five compounds, with the CID 9064 and 65056 showing high binding energy and strong interactions with the AR (PDB ID: 1US0). Together, the current in-silico analysis indicates Vitis as a valuable source of inhibitors of AR inhibitors that can be used in complementary and alternative medicine to prevent and treat diabetic disorder as well. The findings have provided more insight into designing a strategy and probable mechanism of inhibitors found in Vitis against aldose reductase using computer aided drug designing.
Keywords: Cholesterol; Cognition; Hyperlipidemia; Inflammation; Metabolic Disorders; Polyphenols; Proanthocyanidins; Erythrocytes.
Title: In silico identification of inhibitors targeting aldose reductase found in Vitis vinifera – A probable mechanistic approach
Author: Suparna Mandal, K.N. Hemavathi, M.D.Venkatesh, S. Asha Devi
International Journal of Life Sciences Research
ISSN 2348-313X (Print), ISSN 2348-3148 (online)
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