Identification of Bioactive Compounds and Antibacterial Activity of Ceropegia debilis: A Molecular Docking Study

• GC–MS study revealed the presence of 25 bioactive compounds in the extract of Ceropegia debilis. • The plant extract exhibited a minimum inhibitory concentration (MIC) value at 300 µg/mL against B. subtilis. • The bioactive compound Thiourea-1-(2-methoxybenzyl)-3-phenethyl (TMP) showed the lowest binding energy of −3.86 kcal/mol against B. subtilis. • Molecular docking study validates the antibacterial efficiency of the plant extract . • The bioavailability score for the selected bioactive compounds was found to be 0.55. The present study investigates the bioactive compounds in the Ceropegia debilis plant extract to assess its antibacterial properties. The medicinal efficiency of the extract was validated using antibacterial assays and computational methods. Gas Chromatography-Mass Spectrometry (GC–MS) identified 25 bioactive compounds, including alkaloids, terpenoids, flavonoids, fatty acids, and steroids. Among the 25 bioactive compounds, thiourea,1-(2-methoxybenzyl)-3-phenethyl (TMP), hexadecanoic 2,3-dihydroxypropyl ester acid (HDEA), and 7,11-hexadecadienal (HDD) were selected for further analysis based on Lipinski’s Rule of Five. Due to the high concentration of n-hexadecanoic acid and stigmasterol in the leaf extract, it exhibits significant antibacterial activity against Bacillus subtilis and Klebsiella pneumoniae. In addition, molecular docking analysis was performed to understand the interaction between the bioactive compounds and the target bacterial proteins, namely RNA polymerase (PDB ID: 6WVJ ) and 3-oxoacyl-ACP reductase (PDB ID: 6T77 ), which are found in B. subtilis and K. pneumoniae, respectively . The docking results revealed that TMP showed the highest binding affinity with a docking score of -3.86 kcal/mol against B. subtilis . The Swiss ADME web tool was used to assess the pharmacokinetic properties of the compounds. This study concludes that identification of bioactive components from Ceopegia debilis leaf extract which have greater potential for treating antibacterial infections caused by B. subtilis .