Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases
Abstract
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
Issue
Section
License
Copyright Transfer and Declaration Form (Please compile this form, sign and send by e-mail and post)
Journal Title:
Title of the Paper:
Corresponding Author’s Information: Name: Address:
E-mail:
Contact Number: I
t is herein agreed that: The copyright to the above-listed unpublished and original article is transferred to STM Journals. This copyright transfer covers the exclusive right to reproduce and distribute the contribution, including reprints, translations, photographic reproductions, microform, electronic form (offline, online), or any other reproductions of similar nature. I/We declare that above manuscript 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 warrant(s) that his/her/their contribution is original, except for such excerpts from copyrighted works as may be included with the permission of the copyright holder and author thereof, that it contains no libelous statements, and does not infringe on any copyright, trademark, patent, statutory right, or propriety right of others. I/We will not publish his/her/their above said contribution anywhere else without the prior written permission of the publisher unless it has been changed substantially.I/We also agree to the authorship of the article in the following order:Author(s) Name Signature(s)1. ________________2. ________________3. ________________4. ________________The author(s) agree to the terms of this Copyright Notice, which will apply to this submission if and when it is published by this journal (comments if any to the editor can be added below).
