Abstract
This manuscript reports Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole. The ground state geometric structure of DMASBT is optimized at B3LYP/6-311++G level by means of the density functional theory. The experimental and computational FT-IR and FT-Raman spectra are performed to the structural characterization. Thermodynamical properties based on the frequency calculations are used to find entropy, internal energy, enthalpy and Gibbs free energy. The non-covalent interactions are studied to assess the positions and nature of noncovalent interactions. In addition, the influence of various solvents (gas phase, benzene, chloroform, ethanol, DMSO) effect in UV/Vis spectra, frontier molecular orbitals, molecular electrostatic potential surfaces, mulliken charges, nonlinear optical properties and Fukui functions are determined by using density functional theory method with B3LYP/6-311++G basis set. At last, molecular docking analysis is performed to understand the binding affinity and inhibition capability of DMASBT against 4LRH.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call