Response Surface Methodology (RSM) Approach for Optimization of Parameters for Synthesis of Organic Compounds and Evaluation of Biological Activity with Molecular Docking

Abstract

The triazolidine derivatives were synthesized by green and sustainable chemistry approach. The response surface methodology (RSM) was applied to optimize the reaction parameters during the synthesis. Reaction parameter which affect the yield of product were studied, which includes the temperature and time of the reaction. Various statistical RSM with different central composite designs (CCD) such as circumscribed (CCC), face-centered (CCF) and inscribed (CCI) were used to find the maximum yield of the product (%) of reaction at the given parameters and selected, which gave the maximum possible yield. The relationship between reaction parameters (temperature and time) and the yield of product modeled using second-order response surface model. The optimum reaction parameters given by CCI were 80.8 ºC reaction temperature and 15.03 min reaction time with yield of product is up to 94.57%. The adequacy and reliability of the predicted model was checked by ANOVA, R-square and adjusted R-square and revealed the good agreement between predicted model and actual experimental data. The study described here can be efficiently applied for the optimization of parameters in the synthesis of any organic compound. The molecular docking was carried out by using AutoDock vina 1.2.0 on (CYP51) [PDBID: 1EA1] and (DprE1) [PDBID: 4FDO] for target anti-tuberculosis activity while (FabH) [PDBID: 1HNJ] for target antimicrobial activity. There was better interaction within receptor amino acids compound 3d and 3b with FabH and CYP51 enzyme, respectively for anti-tuberculosis activity and compound 3d with DprE1 enzyme for antimicrobial activity observed very good docking score among all compounds.