Coriandrum sativum L., essential oil as a promising source of bioactive compounds with GC/MS, antioxidant, antimicrobial activities: in vitro and in silico predictions.

Abstract

Introduction: Coriandrum sativum L. essential oil (CS-EO) is being evaluated in vitro for its antioxidant and antimicrobial properties, and its volatile compounds are to be identified as part of this exploratory study. Methods: The processes underlying the in vitro biological properties were explained using in silico simulations, including drug-likeness prediction, molecular docking, and pharmacokinetics (absorption, distribution, metabolism, excretion, and toxicity-ADMET). Chemical screening of CS-EO was conducted using gas chromatography-mass spectrometry (GC-MS). Five in vitro complementary techniques were used to assess the antioxidant activity of CS-EO: reducing power (RP), 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-azinobis (3-ethylbenzothiazoline-6-sulfonate) (ABTS) radical scavenging activity, β-Carotene bleaching test (BCBT), and phosphomolybdenum assay (TAC). Results: According to GC-MS analysis, linalool (59.04%), γ-Terpinene (13.02%), and α-Pinene (6.83%) are the main constituents of CS-EO. Based on the in vitro antioxidant assay results, CS-EO has been found to have a superior antioxidant profile. Its estimated scavenging rates for ABTS+ are 0.51 ± 0.04mg/mL, BCBT is 9.02 ± 0.01mg/mL, and CS-EO is 1.52 ± 0.14mg/mL. C. sativum demonstrated 6.13 ± 0.00μg/mL for reducing power and 213.44 ± 0.45mg AAE/mL for total antioxidant activity. The in vitro antimicrobial activity of CS-EO was assessed against five strains, including two gram-positive bacteria, two gram-negative bacteria, and one fungal strain (Candida albicans). Significant antibacterial and antifungal activities against all strains were found using the disc-diffusion assay, with zones of inhibition larger than 15mm. The microdilution test highlighted the lowest MIC and MBC values with gram-positive bacteria, ranging from 0.0612 to 0.125% v/v for MIC and 0.125% v/v for MBC. The fungal strain's MFC was 1.0% v/v and its MIC was measured at 0.5%. Based on the MBC/MIC and MFC/MIC ratios, CS-EO exhibits bactericidal and fungicidal activity. The ADMET study indicates that the primary CS-EO compounds are good candidates for the development of pharmaceutical drugs due to their favorable pharmacokinetic properties. Conclusion: These results point to a potential application of this plant as a natural remedy and offer empirical backing for its traditional uses. It is a promising environmentally friendly preservative that can be used extensively in the food and agricultural industries to prevent aflatoxin contamination and fungal growth in stored goods.