Phytomedicine Plus (Feb 2022)
Evolution of Pharmacological activity with Molecular Docking of active constituents present in roots and small branches of Aegle Marmelos: A comparative study using HPLC, GC–MS, LC-MS
Abstract
Abstrac: Background: Aegle marmelos is a traditional plant belonging to India. Very few and sporadic works are there in the literature regarding the physicochemical evaluation of the plant. Method: The major parameters of this study includes the quantification marmelosine, WHO-recommended physicochemical investigation, preliminary phytochemical examination and chemical profiling using advanced techniques like HPLC, LC-MS, and GC–MS. Results: The presence of different phytochemicals was determined using HPLC profiling of ethanolic leaf extracts. The number of peaks in the root and small branches of the Aegle marmelos (L.) plant sample were almost identical, and the retention time of the maximum peak in root was coinciding with the retention of small branches of the sample, according to HPLC chromatographic profiling of successive extracts and total ethanol extracts of the Aegle marmelos (L.). When LC-MS chromatographic profiling of Aegle marmelos (L.) root and small branches was compared, it was discovered that the active components were identical in both root and small branch extracts. In the GC–MS chromatographic profiling of the volatile content of the Aegle marmelos (L.) root and tiny branches, significant similarities were found. The results of HPLC quantitative analysis demonstrate that Aegle marmelos has 0.0565 percent marmelosin in the root and only 0.0145 percent in the small branches (L.). Molecular docking investigations back up the findings, and we discovered compounds that block V. cholera's UDP-N-acetylenolpyruvoylglucosamine reductase in both the root and small branches. Conclusion: As a result, the research lays the groundwork for future studies that will prescribe short branches instead of roots and vice versa after comparing and validating pharmacological actions, for usefulness as commercial usage and plant-conservation.
