In Silico Target Identification and Validation for Antioxidant and Anti-inflammatory Activity of Selective Phytochemicals.

Abstract

Phytochemicals present in plant extract include a number of biological active compounds which have shown promising antioxidant and anti-inflammatory activities in many animal studies. Present knowledge about the biochemical interactions of these compounds present in phytochemical extracts and target enzymes or proteins responsible for antioxidant and anti-inflammatory activity is limited. Present work is an attempt to identify and validate possible biological targets as enzymes or proteins involved in these targeted studies using molecular docking as computational method. IMPPAT: Indian HIGHLIGHTS  Phytochemicals from six local grown plants (pomegranate, lemon, wheatgrass, papaya, sheesham leaves, turmeric leaves) were used for the present study.  IMPPAT (a curative database) has been used for retrieving phytochemicals.  Molecular docking is used against three enzymes involved in an antioxidant activity which includes Superoxide dismutase (SOD), Glutathione peroxidase (GPX) and Catalase (CAT).  Cyclooxigenase-2 (COX-2) is tested for the anti-inflammatory activity of these phytochemicals.  Punica Granatum (pomegranate), Citrus Limon (lemon), Triticum Aestivum (wheatgrass) and Carica Papaya (papaya) includes few phytochemicals which have shown promising binding affinities towards target proteins/enzymes.

Effects of Moringa oleifera Leaf Extract on Diabetes-Induced Alterations in Paraoxonase 1 and Catalase in Rats Analyzed through Progress Kinetic and Blind Docking

“…In addition, studies suggest that low catalase activity in the blood is associated with diabetes mellitus caused by alloxan administration [ 19 ]. Many phytochemicals act as agonists and increase the activity of antioxidant enzymes, including catalase [ 41 ]. Moreover, several dietary plant micronutrients that inhibit carcinogenesis, including indole-3-carbinol, indole-3-carboxaldehyde, ferulic acid, vanillic acid and epigallocatechin-3-gallate, were effective inhibitors of the oxidase activity of mammalian catalase [ 74 ].…”

“…The action of the wheatgrass demonstrates its free radical scavenging potential [ 85 ]. Thus, terrestribisamide derived from T. aestivum has a strong binding interaction toward catalase [ 41 ]. This suggests that the antioxidant effects of T. aestivum extract are exerted via modulation of catalase activity.…”

“…Additionally, molecular docking studies are useful to elucidate protein-ligand interactions [ 39 ]. In-silico studies have shown that phytochemicals of several plants may interact with antioxidant enzymes and pro-oxidants enzymes, explaining the therapeutic properties of these compounds [ 40 , 41 ].…”

Nanopaper Biosensors at Point of Care

“…Molecular docking can also be used to identify novel recognition elements for ligands of interest. Such recognition elements are based on scores given to ligand and receptor 3D conformational interactions . In today’s world, LFTS can be used as a promising low-cost and on-the-spot detection device for diagnosing various diseases .…”

Analysis of the oxidative stress inhibition potentials of Artemisia annua and its bioactive compounds through in vitro and in silico studies

“…A relax constraints of 0.4 Angstrom and 20 o were used to determine the conventional H + bond interaction of ligands with the side chains of the amino acids of targets. Chimera 1.14 and Discovery Studio 2020 were used for the 3D (3-dimensional) and 2D (2-dimensional) interactions, respectively, adopting the method described by Rana, et al [30] and Johnson, et al [31].…”