In-silico & In-Vitro study for Assessment of Antimicrobial and Antioxidant activity of the secondary metabolites containing the leaves extract of Acacia suma L.

Abstract

One of the main sources for developing new, efficient medications is thought to be medicinal plants. In this context, the study's objectives were to determine whether polyphenolic and flavonoid fractions were present using phytochemical screening in chloroform extracts of Acacia suma L leaves and to assess the antibacterial and antioxidant properties of these fractions. Additionally, in silico analysis was carried out using the extract's phytochemical screening as a basis, and it was followed by previously reported compounds with antibacterial activity contributed by phenolic, terpenoids, and flavonoids—present in the plant extract as it was confirmed by LC-MS/MS results of the extract obtained during the study. The principle behind this analysis is molecular docking, which uses PyRx software to predict activity, and the Swiss ADME web portal was used to perform ADME analysis of the same reported phytoconstituents in order to infer their pharmacokinetic properties.  The Procheck online portal and Discovery Studio visualizer were used to validate the receptors or protein structures that were taken into consideration in the docking investigations. For the in vitro antibacterial investigation, the disc diffusion assay was used against two strains of bacteria that are non-pathogenic in nature. The investigation revealed somewhat strong antibacterial activity, and MIC calculations were also performed. Total phenolic, flavonoid and terpenoid content were quantitatively estimated from the obtained extract. Antioxidant activity of the plant extract also had been performed by using the peroxide method. IMODS web portal was used for the simulation study of the selected receptor.