ISSN 2348-313X (Print) International Journal of Life Sciences Research ISSN 2348-3148 (online) Vol. 9, Issue 4, pp: (79-88), Month: October - December 2021, Available at: www.researchpublish.com
In silico identification of inhibitors targeting aldose reductase found in Vitis vinifera – A probable mechanistic approach Suparna Mandal1, K.N. Hemavathi2, M.D.Venkatesh3, S. Asha Devi 1* 1
Laboratory of Gerontology, Department of Zoology, Bangalore University, Bengaluru 560056, Karnataka
2
DBT-BIF Facility, Department of Biotechnology, Maharani Lakshmi Ammanni College for Women, Bengaluru 560012. Karnataka 3
Department of Animal Sciences, Bengaluru City University, Bengaluru 560001, Karnataka, India E-mail: sambeashadevi@bub.ernet.in, Telephone: 9880303391
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; Proanthocyanidins; Erythrocytes.
Hyperlipidemia;
Inflammation;
Metabolic
Disorders;
Polyphenols;
1. INTRODUCTION Proanthocyanidins (PACs) are polyphenolic compounds that are highly focused in the nutraceutical field for their health benefits. Many evidences on animal and human studies have indicated that the intake of natural polyphenols is closely related to the decrease of “civilization disease” incidences, such as diabetes, and several forms of dyslipidemia [1],[2],[3]. The benefits derived from consumption of PACs are related to their nutritional aspects [4] and phytochemical properties [5]. In vitro, PACS exhibit strong antioxidant activity in scavenging reactive oxygen and nitrogen species, modulating immune function and platelet activation by inducing nitric oxide (NO) release from endothelium [6]. In addition, PACS also inhibits the progression of atherosclerosis and prevent the increase of low-density lipoprotein (LDL) cholesterol concentration [7]. Studies have been conducted extensively on grape seeds to evaluate their bioactive compounds [8],[9]. Grape seed extract (GSE) contain a mixture of monomers (5–30%), oligomers (17–63%), and polymers (11–39%) composed of PACs. The red color and bitterness of GSE can be attributed to PACs. Grape seed proanthocyanidin extract (GSPE), a flavonoid polyphenolic compound, is a rich source monomers, catechin, (-) epicatechin gallate and gallic acid along with polymeric and oligomeric PACs by C4–C6 or C4–C8 bond links (Figure.1).
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