We appreciate the recommendation and changed the conclusion as follows, Pyrrole and thiophene as organic molecules and their metal cluster derivatives have been recognized to present a wide range of biological activities in recent years. In this present study we have synthesized two tritopic dihydrazide based ligands bearing Pyrrole and Thiophene as end groupings and characterized successfully by FT-IR, 1H and 13C NMR and mass spectrometry. Based on the DFT the calculations, a complete structural detail, vibrational, electrostatic potential, Mulliken population, HOMO-LUMO and thermodynamic analysis were also done. The computed FT-IR analysis as well as the 1H and 13C NMR using B3LYP/CC-PVDZ/6-311+G(d, p) method agreed satisfactorily with the experimental results. We further evaluated the thermodynamic parameters ∆H, ∆S, and ∆G of the ligands. The geometry optimization revealed the planarity of L1 and L2 molecules. Further, it was seen from the HOMO-LUMO energy values that the chemical potentials were negative and the frontier orbital gap of the molecule under investigation was small, and hence, both compounds are reactive and polarizable. To further showcase the biological activity of the ligands against organic pathogens, the antimicrobial assay was performed and revealed significant inhibition of L2 against Bacillus Megaterium gram positive bacteria, and L1 against Escherichia coli, Aspergillus niger although in lesser extent. The moderate activity of L2 molecule against Bacillus Megaterium is substantiated by molecular docking study against tyrosinase from Bacillus megaterium and was found significant with a binding energy of -8.8 kcal/mol and three hydrogen bond interactions, which might suggest the antimicrobial activity of the molecule. Overall, L1 and L2 compounds have spurred significant interest for us from the synthetic, computational and biological point of view. We anticipate continued research regarding these classes of exciting organic ligands.
Conclusion: Repeated abstract. The conclusion must remind the reader why the article was written in the first place and why it is important in the field. The conclusion should briefly give an insight into the obtained results and also the limitations.