Antibacterial Activity, Phytochemical Analysis Leaf Extracts Against and Computational Studies to Screen Potential Drug Candidates.

Typhoid fever is a serious infectious disease caused by and Although there are several drugs available for the treatment of infection, however, the rising cases of bacterial resistance against common drugs necessitate new drug discovery against So Typhoid fever can be managed in a better way. Therefore we carried out the phytochemical analysis of by FTIR and GC-MS analysis followed by antibacterial activity against Moreover, We also conducted molecular docking to find out important phytochemicals; methanol (48 compounds) and ethyl acetate (66 compounds) and 6 molecular targets; glycosidehydrolase (PDB Id: 4hzm), OmpF (PDB Id; 4kra), DNA gyrase (PDB Id;5ZTJ), AvrA (PDB Id; 6BE0), RamR (PDB Id; 6IE9), and tryptophan Synthase (PDB Id; 7L03). Results show that the ethyl acetate extracts of have the highest antibacterial activity against , with inhibition zones ranging from 23 ± 2.8 to 18 ± 0.5 mm at different concentrations as compared to methanol extracts. Based on the docking score, DNA gyrase (5ZTJ) was found as the most suitable molecular target. DNA gyrase (5ZTJ). Further molecular dynamics simulation study resulted in 7 potential inhibitors from ethyl acetate extract and 5 potential inhibitors from methanol extracts as they had lower free binding energy than the reference drug ciprofloxacin. Based on this study we conclude that the top four phytochemicals that may be used for therapeutic purposes and drug development against activity are Lanosterol, Lup-20(29)-en-3-one, 9,19-Cyclolanost-24-en-3-ol, (3. beta.)-), and Periplogenin acetate.