Comparison Between Dimethoxy Chalcone and its Dinitro Pyrazoline by their Computational Prediction

Abstract

Deriving a molecule (1) and its derivative (2) is the focus of the present study, and the different entities are to be compared and contrasted. Employing microwave as an assisting unit, the synthesis of (E)-3-(2,5-dimethoxy)-1-(4-methylthiophenyl)prop-2-en-1-one (1) was conducted using the relevant ketones and aldehydes. Starting from analogue (1), cyclization reaction by implementing the reflux method being used to yield pyrazoline derivative (2). These compounds underwent a preliminary characterization through IR spectroscopy. Together, the Auxiliary scans were performed spending the 6-311++G(d ,p)/B3LYP method. Geometry of fully optimized structure with their binding informations, orbitals nature in molecules, electrostatic locations, values of dipole moments and atomic charges designed Mulliken’s were anticipated. From these values, the reactive sites, molecules ability to accept or release a electron tendency, global descriptive parameters are noted. In addition to these studies, the pharmokinetical behaviours are predicted by pkCSM and SwissADME tools. Further, the anti-inflammatory behaviour of molecules 1 and 2 are projected by molecular docking method with COX-II enzyme (pdb id : 3LN1). The docking interactions are better for both molecules and significantly important when compared with standard.