Integrated in vitro and in silico antimicrobial assessment with cytotoxicity evaluation of the root of Chromolaena odorata (L.) from Rayagada district, Odisha.

The efficacy of C. odorata L. root as a potential antibacterial agent against three human-pathogenic microorganisms, including Escherichia coli, Pseudomonas aeruginosa, and Candida albicans, was assessed using both in vitro and in silico methods. The root extract demonstrated effectiveness against all three tested pathogens. C. albicans had the largest zone of inhibition, measuring 5.5 ± 1.2 mm, whereas E. coli had the minimum, measuring 3.5 ± 0.9 mm. Moreover, the MIC and MBC analyses revealed that the root extract exhibited the strongest antibacterial activity against the microorganisms. The extract was subjected to GC-MS analysis, and the identified secondary metabolites were considered as ligands. According to the Lipinski rule of five, the secondary metabolite found in the root of the plant, trans-decalin, was suitable for use as a safe oral treatment. An in silico study revealed that the bioactive compound trans-Decalin had the highest binding affinity (-5.9 kcal/mol) to Candidapepsin-2 of C. albicans, compared with the other two bacterial proteins studied, E. coli acetylglutamate kinase and P. aeruginosa Beta-lactamase. Furthermore, molecular simulation and molecular dynamics analyses of the target compounds in complex with the ligand confirmed the stability and validity of the molecular docking results. Therefore, it is confirmed that trans-Decalin, a secondary metabolite found in C. odorata, has potential antibacterial properties and is a suitable agent against the human pathogens studied. The MTT assay of the root extract showed a fairly effective antiproliferative effect on the human colon cancer cell line (HCT-116), with an IC50 of 335.1 ± 0.13 μg/ml. This validates the traditional knowledge of an ethnomedicinal plant of the locality, and further pharmacological investigations of the compound are needed to establish it as a drug.