Gc-MS Analysis and in Silico Approaches of Indigofera Prostrata and Lantana Camara Constituents for Anti-Alzheimer Studies

Abstract

Objective: The present investigation explored the binding affinities of phytoconstituents present in Indigofera prostrata and lantana camara that acted as Anti-Alzheimer's drug. Also the phytoconstituents were identified by Gas chromatography–Mass spectrometry (GC-MS) against selected targets, i. e., β-amyloid and acetylcholinesterase (AchE). Methods: I. prostrata seeds and leaves of l. camara were macerated using methanol as a solvent, then analysed for phytoconstituents through GC–MS. The Chromatogram revealed the presence of 14 in I. prostrata and l. camara 19 novel phytoconstituents. These phytoconstituents were explored for their Anti-Alzheimer’s effect by iGEMDOCK software against selected targets, namely recombinant human acetylcholinesterase β-amyloid (protein data bank ID: 2LMN). Results: The docking analysis resulted in four and five phytoconstituents with the highest binding affinity towards the selected targets in I. prostrate and l. Camara, I, respectively. The bioactive compounds present in the methanolic extract of l. camara were, Heptane,4-ethyl-2,2,6,6-tetramethyl-‘N, N-Dinitro-1,3,5,7-tetrazabicyclo[3,3,1] nonane, Spiro[androst-5-ene-17,1'-cyclobutan]-2'-one,3-hydroxy-,(3. beta,17. beta.). ligPlot depicted hydrophobic bonds, hydrogen bonds, and their bond lengths in each of the in silico effective docking compounds, which were compared with their respective standards. Conclusion: From the results obtained it was concluded that the in silico analysis using computational approaches might become a prospective novel compound against the selected targets in Alzheimer's disease.