In silico molecular modelling studies of newly synthesized pyrazole derivatives from p-bromo benzoic acid
Arathi Prakash, Jessy Jacob
In silico screening helps to predict whether a compound will shows desired characteristics or activity on the basis of its two dimensional or three dimensional chemical structures (Molecular modelling software was used to develop a 3D molecular structures of new pyrazole derivatives from p-bromo benzoic acid) or its physical properties. In this study the software’s like AutoDock, PASS, Molinspiration, ACD LABS, Chem Sketch were used for the determination of different molecular descriptors profile of proposed molecules. Energy minimization is carried out in this 3D structure and then the bond length, bond angle and torsional angle of the proposed new structure is calculated. The software programs were also allows to study the binding site, to design the molecule which will fit to this binding site and drug-likeness of the molecule, molinspiration software helps to calculate different molecular descriptors like log P, polar surface area, number of hydrogen bond donors and acceptors etc of proposed structures. Analysis by Lipinski’s rule was done to identify the best molecule. Five derivatives of 1-(4-bromobenzoyl)-3-(4-substituted phenyl)-1H-pyrazole-4-carbaldehyde were identified for synthesis using conventional method.