Photo Gallery

Login

Search

News & Updation

  • Updated Version
  • WJPPS introducing updated version of OSTS (online submission and tracking system), which have dedicated control panel for both author and reviewer. Using this control panel author can submit manuscript
  • Call for Paper
    • WJPPS  Invited to submit your valuable manuscripts for Coming Issue.
  • Journal web site support Internet Explorer, Google Chrome, Mozilla Firefox, Opera, Saffari for easy download of article without any trouble.
  •  
  • WJPPS Impact Factor
  • Its our Pleasure to Inform you that WJPPS Impact Factor has been increased from  7.454 to 7.632  due to high quality Publication at International Level

  • ICV
  • WJPPS Rank with Index Copernicus Value 84.65 due to high reputation at International Level

  • WJPPS: JULY ISSUE PUBLISHED
  • JULY 2021 Issue has been successfully launched on 1 July 2021.

Abstract

COMPUTATIONAL STUDY ON THE PROTONATION OF PHENOXYMETHYLPENICILLIN- ENOL BY AM1 METHOD

Pingili Kavitha Reddy and *Bojja Rajeshwar Rao

ABSTRACT

The geometry, conformation and electronic structure of keto-enol tautomerism in phenoxymethylpenicillin have been optimized and calculated in the gas phase, usually considering an isolated molecule surrounded by vacuum, using semi-empirical molecular orbital AM1 method. In this connection, the mechanism of protonation on phenoxymethylpenicillin-enol has been studied with the different positions of net charges at nitrogen atoms in the molecule. Further, the heats of formation (ΔHfo), dipole moment (μ), ionization potential (IP), full atomic charges and energies of frontier molecular orbitals (EHOMO and ELUMO) have been performed and discussed. The conformational analyses of mono- and di-protonated phenoxymethylpenicillin-enol and their stable conformations have also been evaluated.

Keywords: AM1, Phenoxymethylpenicillin, keto-enol tautomerism, induction effect, frontier molecular orbital.


[Full Text Article]

Call for Paper

World Journal of Pharmacy and Pharmaceutical Sciences (WJPPS)
Read More

Online Submission

World Journal of Pharmacy and Pharmaceutical Sciences (WJPPS)
Read More

Email & SMS Alert

World Journal of Pharmacy and Pharmaceutical Sciences (WJPPS)
Read More