Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases

Authors

  • Ashwani Kumar Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, India
  • Pardeep Kumar Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, India
  • Parvin Kumar Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, India
  • Parvin Kumar Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India

Abstract

Docking stimulation of antimicrobial compound SB7 against the active site of Mandelate racemase has been accomplished. This compound was engaged in various types of interactions with the binding site residues. Further, molecular modeling of all the target compounds was performed using MOPAC 2016 and various parameters were identified. SB1, SB2 and SB5 were found to be most stable compounds and had highest dipole moment. The compound SB8 came out to be most nucleophilic compound while SB10 was least electrophilic. Electrostatic potential surface of all the compounds has also been computed.

 

Keywords: Schiff bases, antimicrobial, docking, MOPAC, PM7

Cite this Article

Ashwani Kumar, Pardeep Kumar, Parvin Kumar. Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases. Research & Reviews: A Journal of Drug Design & Discovery. 2016; 3(3): 9–15p.


Downloads

Published

2019-03-04

Issue

Vol. 3 No. 3 (2016)

Section

Research Article

License

Declaration and Copyright Transfer Form

(to be completed by authors)

I/ We, the undersigned author(s) of the submitted manuscript, hereby declare, that the above manuscript which is submitted for publication in the STM Journals(s), is not published already in part or whole (except in the form of abstract) in any journal or magazine for private or public circulation, and, is not under consideration of publication elsewhere.

  • I/We will not withdraw the manuscript after 1 week of submission as I have read the Author Guidelines and will adhere to the guidelines.
  • I/We Author(s ) have niether given nor will give this manuscript elsewhere for publishing after submitting in STM Journal(s).
  • I/ We have read the original version of the manuscript and am/ are responsible for the thought contents embodied in it. The work dealt in the manuscript is my/ our own, and my/ our individual contribution to this work is significant enough to qualify for authorship.
  •  I/We also agree to the authorship of the article in the following order:

Author’s name                                    

 

1. ________________

2. ________________

3. ________________

4. ________________

 

We  Author(s) tick this box and would request you to consider it as our signature as we agree to the terms of this Copyright Notice, which will apply to this submission if and when it is published by this journal.