Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis

The current investigation deals with the theoretical exploration of tetracaine (TCA) employing density function theory (DFT), time-dependent density function theory (TD-DFT), molecular docking (MD), and molecular dynamic simulation (MDS). The B3LYP method was utilised for this study in conjunction with a 6-31++G(d,p) basis set. We computed the charge distribution of the molecule tetracaine using molecular electrostatic potential (MEP) analysis, which indicate how molecules interact and what kinds of chemical bonds they have. Additionally, population analysis and Fukui function analysis have explored charges on the atoms. This comprehensive study also includes an assessment of various parameters such as chemical hardness, chemical softness, and electrophilicity index through the Frontier Molecular Orbital (FMO) investigation. The molecule's non-linear optical (NLO) properties were conducted to ascertain the hyperpolarizability and polarity values. Lastly, molecular docking was used to look at how a ligand and two protein receptors, named monoamine oxidase A (code: 2BXR) and monoamine oxidase B (code: 1OJD), interact with a ligand. The resulting binding energies were determined to be -7.7 and -7.6 kcal/mol, respectively. Following the completion of the docking process, an investigation of conformational behaviour was conducted with the assistance of molecular dynamic simulation (MDS). These findings indicate the possible applicability of this interaction in the field of medicine. This study has the potential to be utilized in the future to advance the creation of amphiphilic drugs.