Abstract
The main objective of this work is to study and compare the antibacterial activity of some isothiocyanate molecules. Isothiocyanates come under the category of sulfur-containing phytochemicals based on their chemical structure. We choose here three isothiocyanate molecules; Phenyl isothiocyanate (PITC), Allyl isothiocyanate (AITC), and 2-(4-hydroxyphenyl) ethyl isothiocyanate (HEITC), and study their properties using the method of Density-Functional Theory (DFT) of B3LYP/6-31G basis type through Gaussian software and compare their anti-bacterial activity. The optimized structure and optimization parameters of these molecules are found using this approach. The HOMO-LUMO analysis is done and the bandgap energy and global descriptive parameters are calculated. The chemical activity of the molecules is studied through ESP (Electrostatic Potential Energy) mapping. The atomic charge values are obtained through Mulliken population analysis. Thermal analysis of the molecules is carried out and the thermal properties are determined. The chemical reactivity of each molecule is studied based on these analyses and thus the anti-bacterial activity of the molecules is compared. This study implicitly signifies the use of plant-derived compounds for the synthesis of antibiotics for human diseases.