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Research and Reviews : Journal of Crop science and Technology Original Research

An in-silico toxicity study of the phytocompounds found in Pongamia pinnata leaves using the ProTox-II web server

  1. Gemini Patel Jaypee Institute of Information Technology, Department of Biotechnology, A-10, Sector 62, Noida. UP
  2. Neeraj Wadhwa Jaypee Institute of Information Technology, Department of Biotechnology, A-10, Sector 62, Noida. UP

Abstract

The aim of the current study was to determine the Insilco toxicity of the phytocompound present in the leaves of Pongamia pinnata. The leaves of Pongamia pinnata have long been used in traditional medicine for their therapeutic properties. Nowadays, herbal toxicity is a common problem caused by incorrect dosage. The FDA reviews the safety and effectiveness of herbal products only in response to patient or health care provider complaints—problems with them, such as side effects, interactions, and allergies. ProTox-II is a web server that uses computational methods to predict the toxicity of small molecules. It is a virtual laboratory that uses factors such as most common features, molecular similarity, and fragment propensities to predict a variety of toxicity endpoints including immunotoxicity, carcinogenicity, mutagenicity, acute toxicity, hepatotoxicity, cytotoxicity, adverse signaling pathways (Tox21) and toxicity targets. The server receives a two-dimensional chemical structure as input and returns likely toxicity profiles for the compound. Based on the bioactive compounds we wish to investigate further; We selected bioactive compounds from Pongamia pinnata leaves from several published studies. The bioactive compounds rutin, methyl hexadecenoate, isoquercitrin, pongagallon B, pongagallon A, bis(2-methylheptyl) phthalate, vitexin, vecinin-2, 2H-1-benzopyran-6-ol, 3,4-dihydro-2, 8-dimethyl -2-[4,8,12-trimethyltridecyl], 12ahydroxy-alpha-toxicarol were selected for in-silico toxicity study. According to our knowledge, among the ten bioactive hexadecanoic acid methyl esters 2H-1-benzopyran-6-ol,3,4-dihydro-2,8-dimethyl-2-[4,8,12-trimethyltridecyl] of all toxicity classes are inactive. Based on the prediction of oral LD50 dose value of ten phytocompounds, only 12 α-hydroxy-toxiccarol are toxic. However, other researchers found numerous positive effects in vitro.

Keywords

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