Biocatalysis and Agricultural Biotechnology 29 (2020) 101804 Available online 28 September 2020 1878-8181/© 2020 Elsevier Ltd. All rights reserved. Contents lists available at ScienceDirect Biocatalysis and Agricultural Biotechnology Polyphenolic rich extract of Oroxylum indicum alleviate β-glucuronidase activity via down-regulate oxidative stress: Experimental and computational studies Prateek Pathak a, * , Jurica Novak a , Vladislav Naumovich a , Maria Grishina a , Acharya Balkrishna b, c , Niti Sharma b , Vinay Sharma b , Vladimir Potemkin a , Amita Verma d a Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia, 454080 b Drug Discovery and Development Division, Patanjali Research Institute, Haridwar, 249405, India c Department of Allied and Applied Sciences, University of Patanjali, Patanjali Yogpeeth, Haridwar, 249 405, India d Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, 211007, India ARTICLE INFO Keywords: Oroxylum indicum stem Bark Antioxidant activity β-glucuronidase activity ADME study Docking study ABSTRACT Oroxilum indicum has an extensive history in the Indian traditional medicine system. The root and stem bark of this plant is well accepted for the treatment, prevention, and cure of various types of diseases. The bark of the plant has a high content of favonoids and other phenolics, which are known to be responsible for exhibiting various therapeutic effects. The role of O. indicum in liver disease is well known, but until now, the mechanism has not been well studied. In the present study, the stem bark of O. indicum was extracted with ethanol using a hot extraction method and their phyto-chemical analysis was performed. Further, the plant extract was also used to evaluate their role in reducing oxidative stress and β-glucuronidase enzyme activity. The antioxidant study showed that extract has the capability to down-regulate oxidative stress, while β-glucuronidase assay displayed IC 50 at 174.36 μg/mL. Additionally, we selected the major polyphenolic phyto-compounds derived from the bark of O. indicum for in silico ADME and docking studies. The ADME study refected the optimal pharmacokinetic profle of the compounds. However, the docking experiments confrmed that all the selected phyto-compounds have tendency to interact with β-glucuronidase receptor. 1. Introduction The liver is an imperative organ involved in maintaining a variety of metabolic functions and its related diseases have become one of im- portant health concern worldwide (Byass, 2014). Liver act in the detoxifcation process via countering various exogenous and endoge- nous challenges (Kshirsagar et al., 2011). Exogenous compounds (xenobiotics such as alcohol, nicotine and drugs) (Benković et al., 2019) are mainly metabolized in the liver by biotransformation phase I and II. Briefy, the biotransformation phase I reactions are majorly involved in the exposure of functional groups on the drug through ox- idation, reduction, and hydrolysis (Tripathi, 2013). However, the bio- transformation phase-II reactions are majorly controlled and coordi- nated by glucuronidation (Graaf et al., 2002). It was observed that during the process of metabolism various toxins conjugate with glu- curonic acid and are converted into inactive forms (converting conju- Abbreviations: O. indicum , Oroxylum indicum , ADME, Absorption, distribution, metabolism, excretion, IP, Indian Pharmacopoeia, API, Indian Ayurvedic Pharmacopoeia, PDB, Protein data Bank, LGA, Local grid analysis, TS, Transverse section, μg/QE, μg/ quercetin equivalent in mg, μg/DE, μg/ diosgenin equivalent in mg, IC 50 , 50% inhibition, DPPH, 2,2-diphenyl-1-picrylhydrazyl, ABTS, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid, ANOVA, Analysis of variance, EDTA, Ethylene diamine tetra acetic acid, logP, The logarithm of the octanol –water partition coefcient, Lip, Vio, Total number of violation of Lipinski rule of fve, H don, Number of H donors, H Acc, Number of H acceptors, GI abs, Gastrointestinal absorption, BBB, Blood brain barrier, P450-3A4, The probability of metabolism at CYP450 3A4, P450-2D6, The probability of metabolism at CYP450 2D6, TPSA, Total polar surface area, Tox, Probability of maximum toxicity of the compounds, Ph Score, Predicted glucosidase activity score calculated by the Cinderella shoe * Corresponding author. . E-mail address: patkhakp@susu.ru (P. Pathak). https://doi.org/10.1016/j.bcab.2020.101804 Received 20 July 2020; Received in revised form 14 August 2020; Accepted 28 September 2020