| Abstrakt: |
In this study, the structural, vibrational, and biological properties of Indacaterol and Theophylline were thoroughly investigated using quantum chemical and spectroscopic methods, and then compared with experimental FTIR, Raman, and UV–Vis data. The analysis revealed that electronegative oxygen and nitrogen atoms in both molecules facilitate charge transfers, resulting in the shortening of C–C bonds. The HOMO–LUMO energy gaps were found to be 4.298 eV for Indacaterol and 5.170 eV for Theophylline, indicating that Indacaterol is more bioactive. The electrophilic index values suggest that Indacaterol is more electrophilic, potentially offering a higher affinity for protein binding. Molecular electrostatic potential surface maps indicated that electrophilic regions are concentrated near the oxygen and nitrogen atoms, which was corroborated by molecular docking analysis. Binding affinities of Indacaterol and Theophylline to COVID-19 main protease proteins were calculated, showing higher affinities for Indacaterol. Drug likeness, physicochemical, and ADMET results suggest that both molecules have favorable pharmacokinetic profiles and comply with Lipinski's Rule of Five, indicating effective absorption and distribution. Overall, the study suggests that Indacaterol and Theophylline could function as inhibitors against SARS-CoV-2 and COVID-19 proteins, with Indacaterol potentially being more effective. [ABSTRACT FROM AUTHOR] |
