Abstract
In this paper a complete quantum chemical study of [1,2,4]-triazolo [3,4-b][1,3,4] thiadiazole has been done with the combination of DFT/B3LYP method and 6-311G(d, p) basis set. The vibrational assignments are calculated with the help of PED. By using quantum theory of atoms in the molecule (QTAIM) we have calculated topological parameters at BCP point by which the nature of several intermolecular hydrogen bondings are studied. Electronic properties are calculated with the help of HOMO-LUMO plot. Chemical active sites of title molecule are described by FF, chemical hardness, chemical softness etc. UV spectra are calculated with the help of TDDFT using optimized parameters. NBO analysis gives idea about transfer of charge between bonding and antibonding electrons. Biological activity analysis suggests that the molecule can be used in anti- inflammatory drugs to explore new drugs. The molecule is docked with MBNL1 receptor with the help of Swiss-Dock online server with Full fitness score of −541.58 a.u.
Sign-in/Register to access full text options 
Free) 
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
