Curcumin Analogues as a Potential Drug against Antibiotic Resistant Protein, β-Lactamases and L, D-Transpeptidases Involved in Toxin Secretion in Salmonella typhi: A Computational Approach

Typhoid fever caused by the bacteria Salmonella typhi gained resistance through multidrug-resistant S. strains. One of reasons behind β-lactam antibiotic is -lactamase. L, D-Transpeptidases responsible for typhoid as it involved in toxin release that results humans. A molecular modeling study these targeted proteins was carried out various methods, such homology modeling, active site prediction, prediction disease-causing regions, and analyzing potential inhibitory activities curcumin analogs targeting to overcome resistance. The five potent drug candidate compounds were identified be natural ligands can inhibit those enzymes compared controls our research. binding affinity both Go-Y032 NSC-43319 found against β-lactamase −7.8 Kcal/mol AutoDock, whereas, SwissDock, energy −8.15 −8.04 Kcal/mol, respectively. On other hand, Cyclovalone had an equal −7.60 whereas −7.90 −8.01 SwissDock D-Transpeptidases. After identification proteins, determination primary secondary structures, well gene producing area accomplished. screened candidates further evaluated ADMET, pharmacological properties along with positive drug-likeness observed ligand molecules. However, vitro vivo experiments are required validate silico data develop novel therapeutics