GC/MS Analysis of the Chemical Composition of Petroleum Ether and Chloroform Extracts From Coffea arabica Seeds, Along With Molecular Docking Evaluation of the Extracts Antibacterial and Anticancer Activities

Abstract

The purpose of this work was to use molecular docking techniques to examine the chemical makeup and biological activity of the petroleum ether and chloroform extracts (SPEE and CHSE, respectively) of Coffee arabica seeds. According to the GC/MS results of SPEE, the extract contains 28 components, which account for approximately 96% of the total. These substances fall under several categories of phytoconstituents. Nevertheless, the extract contains 28 compounds, which make up 99.1% of the total, according to the CHSE GC/MS data. Alcohols (4.93%) with 2-ethyl-1-hexanol as the primary compound, monoterpenes (3.95%) with 4-ethyl-1-octyn-3-ol accounting for 2.92%, aromatics (2.67%), esters (38.31%) with methyl palmitate as the primary (16.71%), caffeine (28.81%), hydrocarbons (10.85%) with 7-octadecene as the primary compound, and ketones (5.13%) with 2-ethyl-1-cyclohexanone as the primary (3.04%) are among them. Only Bacillus subtilis was susceptible to the modest antibacterial activity of both extracts. Whereas CHSE successfully targeted breast (IC₅₀ = 146.10 μg/mL) and colon cancer cells (IC₅₀ = 111.90 μg/mL), SPEE showed strong cytotoxicity against hepatocellular carcinoma (IC₅₀ = 42.41 μg/mL) and breast cancer cells (IC₅₀ = 57.76 μg/mL) in anticancer studies.