Integrative in silico analysis of Pinus Roxburghii phytochemicals for drug discovery

Abstract

The aim of the present study is to investigate in silico analysis of Pinus Roxburghii plant's photo component for the disease of non-small-cell lung cancer (NSCLC).We observed that many people have problems like lung cancer, and they were treated with synthetic medicine, which is already made from chemical compounds, and so for this study, we are targeting the plant which is in INDIAN Tropical forests. That plant's bark contains various chemicals that have been used to prevent a disease like lung cancer. In this work, we use various In Silico tools for many testing we use PubChem Database to obtain the details of the chemical components of the plants like chemical structures, properties, and other relevant data for small molecules, etc., with the help of PubChem we download the ligand and protein of the disease. After that, we use I gem Dock for docking the ligand and protein interaction. Then, we use VEGA QSAR for mutagenicity, carcinogenicity, Toxicity, etc. Then, ADMET/ADME tools are used to predict compounds' absorption, distribution, metabolism, excretion, and toxicity. After that, we use the Lipinski rule of five. After performing all these methods, I found that the plant's Bark compound is highly able to interact with the Disease protein it is shown the inhibition is the same as Drugs that are available in the market.