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.