GC–MS analysis of phytocompounds and antihyperglycemic property of Hydrocotyle sibthorpioides Lam.

Hydrocotyle sibthorpioides Lam. is a popular medicinal plant of Assam having several ethnomedicinal values. The present study investigated the metallic content, phytochemical contents, α-amylase, and α-glucosidase enzymes inhibitory property of H. sibthorpioides using in-vitro and in-silico methods. Heavy metal contents were analyzed using Atomic Absorption Spectroscopy. GC–MS was used to analyze the phytochemical compounds of the plant. Enzyme inhibition study was carried out by Spectrophotometry methods. The drug-likeness and toxicity properties of the phytocompounds were studied using SwissADME and ADMETlab databases. Docking and molecular visualizations were performed in AutoDock vina and Discovery studio tools. The study found that the extract of H. sibthorpioides contains a negligible amount of toxic elements. GC–MS analysis detected four compounds from the methanolic extract of the plant. Biochemical study showed considerable α-amylase and α-glucosidase enzyme inhibitory property of the crude extract of H. sibthorpioides. The IC50 of the plant extracts were found to be 1.27 mg/ml and 430.39 µg/ml for α-amylase and α-glucosidase enzymes, respectively. All four compounds were predicted to have potential drug-likeness properties with high cell membrane permeability, intestinal absorption, and less toxic effects. The docking study also showed strong binding affinities between the plant compounds and enzymes. Plant compound C2 showed an almost similar binding affinity with the α-amylase enzyme as compared to standard acarbose. The present study, thus, suggests the antihyperglycemic property of H. sibthorpioides and can be a potential source of antidiabetic drug candidates.

Potential of Malacca leaf (Phyllanthus emblica) against Salmonella sp

Malacca is one of traditional medicine that possesses a potent antimicrobial activity. This study aims to determine the inhibitory activity of Malacca leaf extract on the growth of Salmonella sp in vitro. The bacteria was obtained from Microbiology Laboratory of the Faculty of Veterinary Medicine, Universitas Syiah Kuala. The study was conducted using n-hexane extract, ethyl acetate extract and ethanol of malacca leaves with dilution concentrations of 5%, 25%, and 50%.The inhibitory property of malacca leaf was tested using Kirby-Bauer method. Data were analyzed descriptively. The results of this study indicate that n-hexane extract, ethyl acetate extract and ethanol extract of malacca leaves can inhibit the growth of Salmonella sp. The n-hexane extract of malacca leaves showed a greater inhibition than the ethyl acetate and ethanol extract of malacca leaves. n-hexane extract with a concentration of 5%, 25%, and 50% showed average diameter inhibition of 1.35 mm (weak), 4.97 mm (moderate), and 12.87 mm (strong), respectively ethyl acetate extract with a concentration of 5%, 25%, and 50% showed average diameter inhibition of 2.00 mm (weak), 5.72 mm (moderate), and 7.58 mm (moderate), whereas in ethanol extract were 0.47 mm (weak), 2.58 mm (weak), and 4.35 mm (weak), repectively. The clear zone areas in negative and positive control were 0.00 mm 20.00 mm, respectively. Malacca leaf extract possess inhibitory property against the growth of the Salmonella sp.

Discovery of dual inhibitors of KPC-3 and KPC-15 of Klebsiella pneumoniae – a ligand and structure based virtual screening study

ABSTRACTBackgroundDevelopment of carbapenem resistance against Klebsiella pneumoniae is a situation of grave concern and require urgent attention. Among the KPC produced by K. pneumoniae, KPC-3 and KPC-15 play a major role in development of resistance to carbapenems.Materials and methodsKPC-2 structure was taken and then mutated to obtain the structure of KPC-3 and KPC-15. The binding sites of KPC-3 and KPC-15 were predicted by the COACH server. Drug like ligands from ZINC were then screened by ligand-based drug screening (LBVS) by keeping Relebactam as template. The top 50,000 selected ligands were then screened by structure based virtual screening (SBVS) using idock. The consensus weighted rank was computed for identifying ligands with dual inhibitory property. Relebactum was kept as a comparator for SBVS and the similarity search was conducted between the identified top 3 ligands against Relebactam. The ADMET properties were explored using admetSAR.ResultsBased on consensus weighted ranks, top 3 ligands with dual inhibitory property are-ZINC76060350 (consensus weighted rank - 1.5), ZINC05528590 (2), ZINC72290395 (3.5). All the top 3 dual inhibitor have a good probability of passing through the blood brain barrier. The RDKit and Morgan fingerprint scores between Relebactam and top three ligands were 0.24, 0.22, 0.23 and 0.26, 0.19, 0.25 respectively (showing only 20% similarity). Therefore, the three identified ligands may independently be effective in inhibiting the activity of KPC-3 and KPC-15.ConclusionThe suggested ligands could be taken forward for the development of new drug against a multi-resistant-Klebsiella pneumoniae infections.