title: Modifications of ampicillin structure and its implication: an in-silico approach.
abstract: Structural modifications of the existing ampicillin are much needed for saving patients from ampicillin-resistant microorganisms. A number of new molecules were generated by side chain modification of the existing ampicillin structure. Armed with molecular docking softwares like FlexiDOC, GLIDE, and AutoDOCK, a docking study was performed. Interaction between new molecules and target protein (1W2N) was also executed. Finally, we arranged new molecules according to docking scores, which directly reflects the binding affinity to the receptor protein.
authors.affiliation: Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi 835 215, India. rpoddar@bitmesra.ac.in
authors.forename: Raju
authors.initials: R
authors.lastname: Poddar
authors.forename: Aprajita
authors.initials: A
authors.lastname: Mathur
authors.forename: Omkar Uday
authors.initials: OU
authors.lastname: Kawalekar
authors.forename: Amit
authors.initials: A
authors.lastname: Rai
authors.forename: Amogh
authors.initials: A
authors.lastname: Bhatnagar
mesh_terms: D000667:Ampicillin / Q000737:chemistry*; D000900:Anti-Bacterial Agents / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D000900:Anti-Bacterial Agents; D000667:Ampicillin