GC–MS, FTIR and physico-chemical analysis of phytochemicals from Vellore floral waste and its in-silico studies

Abstract

Recent studies confirm floral waste as one of the crucial and most neglected municipal solid waste (MSW) in India due to its traditional mode of disposal into rivers and surroundings, which eventually affects the environment and ultimately leads to health issues. Floral waste is considered as one of the crucial and most neglected municipal solid waste (MSW) in India due to its traditional mode of disposal into rivers and surroundings, which eventually affects the environment and ultimately lead to health issues. Our study aims to investigate the methanolic extracts of Ixora coccinea waste (Rubiaceae), Chrysanthemum morifolium waste (Asteraceae) and Floral waste (contains several floral debris) for characterisation for phytochemical screening by using GC–MS and FTIR, statistical optimisation (Lipinski’s Rule of Five), physicochemical (ADMET) and in-silico studies. Gas Chromatography–Mass Spectrometry analysis confirmed 26 volatile compounds. Fourier Transform Infra-Red Spectroscopy analysis provides characteristic functional groups. Subsequently, statistical optimisation analysis was performed using Lipinski’s analysis. Furthermore, ADMET analysis confirms the physicochemical properties of these bioactive compounds. In addition, using one-way ANOVA, which provides p ≤ 0.05, indicates significance. Phytochemical studies confirm all phytochemicals in the floral waste except glycoside. In the quantitative estimation of phenols and flavonoids, floral waste had the highest Total Phenolic Content, and Ixora coccinea waste had the highest Total Flavonoid Content with 19.07 mg GAE/g and 10 mg QE/g DE, respectively. The interactions of the three identified phytocompounds of Floral waste were analysed for their medicinal properties using in-silico molecular docking studies. Results show that 12, oleanen-3-yl acetate (3-alpha), might have a maximum binding score followed by eicosane-7 hexyl and tetracosane. Finally, we focused on floral waste debris degradation by using the baiting technique. This work is the first analysis of the bioactive compounds of floral waste extracts from Vellore that have pharmacological significance.

Graphical abstract