Structural, IR spectra NBO, TDDFT, AIM calculation, biological activity and docking property of [1,2,4]-triazolo[3,4-b][1,3,4] thiadiazole
作者： Anoop Kumar Pandey , Dharmesh Vikram Shukla , Vijay Singh , Vijay Narayan
DOI: 10.1016/J.EJBAS.2018.10.001
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摘要: 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 DFT/B3LYP method and 6-311G(d, p) basis set. The vibrational assignments are calculated help PED. By using theory atoms in molecule (QTAIM) we have topological parameters at BCP point by which nature several intermolecular hydrogen bondings studied. Electronic properties HOMO-LUMO plot. Chemical active sites title described FF, hardness, softness etc. UV spectra TDDFT optimized parameters. NBO analysis gives idea about transfer charge between bonding antibonding electrons. Biological activity suggests that can be used anti- inflammatory drugs to explore new drugs. is docked MBNL1 receptor Swiss-Dock online server Full fitness score −541.58 a.u.
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