Structural, IR spectra NBO, TDDFT, AIM calculation, biological activity and docking property of [1,2,4]-triazolo[3,4-b][1,3,4] thiadiazole

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 À541.58 a.u.

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

“…The individual atomic reactivity sites have been performed by Mulliken charges and Fukui functions analysis [ 21 ]. The atomic interaction energy between ligand ETP5C with the selected proteins is identified by 1.4.6 version of Auto-dock and Pymol software [ 22 ] to know the biological activity.…”

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

“…Table 3 includes topological parameters where: ρ(r) (density of all electrons), ∇ 2 ρ(r) (Laplacian of electron density), E(r) (energy density), G(r) (Lagrangian kinetic energy densities), V(r) (potential energy densities) and ESP (from nuclear charges). 4) indicates the intermolecular interaction strength, according to the literature [67][68][69][70]. We can evaluate the strength of the interactions according to the values classified in the table for the sign of the total energy density and the sign of the Laplacian of electron density.…”

“…We can evaluate the strength of the interactions according to the values classified in the table for the sign of the total energy density and the sign of the Laplacian of electron density. As Table 4 shows, the majority are low bond E(r), i.e., out of nine bonds there are five where E(r) < 0 and four where E(r) > 0, while all bonds have positive Laplacian of electron density (∇ 2 ρ(r) > 0 and E(r) > 0); this means that the interactions are more stable and the interaction is partially covalent in nature (8) [69].…”

“…The Table 3 also shows the presence of an N•••Cl interaction. The electron density value of BCP (as per Table4) indicates the intermolecular interaction strength, according to the literature[67][68][69][70]. We can evaluate the strength of the interactions according to the values classified in the table for the sign of the total energy density and the sign of the Laplacian of electron density.…”

“…We can evaluate the strength of the interactions according to the values classified in the table for the sign of the total energy density and the sign of the Laplacian of electron density. As Table4shows, the majority are low bond E(r), i.e., out of nine bonds there are five where E(r) < 0 and four where E(r) > 0, while all bonds have positive Laplacian of electron density (∇ 2 ρ(r) > 0 and E(r) > 0); this means that the interactions are more stable and the interaction is partially covalent in nature (8)[69].To further understand the nature of the interactions, we used the calculation of the ratio (-V(r)/G(r)). According to the values listed in Table4, the values are categorized into two groups: first for ratio >1 attributed to interactions N-H•••Cl and O-H•••Cl, and second for ratio <1 attributed to only one N-H•••Cl and one N-H•••O, and to the interaction which is of the type N•••Cl.…”