In silico Based Virtual Screening of Non-polar Phytochemicals obtained From Petroleum Ether Extract of Asparagus racemosus by GC-MS Analysis

Background: Evidence shows that people have used medicinal plants and plant components to treat various conditions since ancient times. Asparagus racemosus have a wide range of therapeutic potential Antioxidant, anti-cancer, anti-fungal, anti-bacterial, and anti-inflammatory. Aim and Objectives: The current study sought to identify potential bioactive molecules present in the petroleum ether extract of Asparagus racemosus. Materials and Methods: The presence of different molecules was identified by Gas Chromatography. Mass spectroscopy and FTIR analysis confirmed the molecular structure. The identified molecule was analyzed for drug likeliness, bioactivity, and target prediction analysis by in silico approaches using Swiss ADME, Swiss target prediction, Oasis datawarior, and mole inspiration software. Results: The petroleum ether extract is the highest source of alkaloids and steroids. The molecule (5.beta.) Pregnane-3,20, beta.-diol, 14.alpha.,1, 8. alpha.-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]diacetate was found in the highest concentration (37.33%). The identified molecule is steroidal. The in silico study exhibited good drug likeliness and therapeutic potential for the reported molecule. The molecule can be considered a potential therapeutic agent for the treatment of cancer and analgesic anti-inflammatory agents. Conclusion: The molecule (5.beta.) Pregnane-3, 20. beta.-diol, 14.alpha.,1, 8. alpha.-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]-,diacetate can be considered as poteintial therapeutic agent.