Background Historical accounts suggest that, throughout antiquity, medicinal plants and their constituent parts have been used to treat a variety of ailments. Asparagus racemosus, this plant exhibits a wide range of potential uses in medicine.Purpose The purpose of this study is to identify any potentially bioactive ingredients in the methanolic extract of A. racemosus.Methods A variety of compounds were detected using gas chromatography, and their molecular structures were confirmed by Fourier transform infrared (FTIR) analysis and mass spectrometry. Using in silico approaches, the molecule's potential as a therapeutic candidate, biological activity, and projected targets were carefully examined.Results The molecule 4-(((9-(5-(ethylcarbamoyl)-3,4-dihydroxy tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)methyl)benzoic acid was found in the highest concentration (27.37%). The identified molecule is purine alkaloid in nature. The promising drug-like properties and therapeutic efficacy for the investigated molecule.Conclusion It could serve as a viable therapeutic option for addressing cardiovascular disorders.