Quantum chemical exploration on charge transfer interactions, vibrational, topological and molecular docking evaluation of the antimicrobial molecule 2,4, 6-triallyloxy-1,3,5-triazine

Density Functional Theory (DFT) calculations at B3LYP level with 6-31G (d, p) basis sets were carried out for 2,4,6-Triallyloxy-1,3,5-triazine (TT) to analyze in detail the equilibrium geometries. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions and the absorption wavelengths. Structural analysis brings out variety of intramolecular contacts and N -H...O and C -H...O intra molecular hydrogen bond leads to the formation of intermolecular charge transfer occurring in TT. The molecule's bioactivity is validated by the frontier molecular orbital energy gap. , ESP is utilized to identify nucleophilic and electrophilic areas of a molecule. Molecular docking with four antibacterial proteins was enabled to confirm the bioactivity of the molecule, and drug likeness factors were computed to understand the biological properties of TT. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

Density Functional Theory (DFT) calculations and TD-DFT analysis were used to study the equilibrium geometries and electronic transitions of 2,4,6-Triallyloxy-1,3,5-triazine (TT), revealing intramolecular hydrogen bonds leading to intermolecular charge transfer. The molecule's bioactivity was validated by the frontier molecular orbital energy gap, and molecular docking with drug likeness factors confirmed its biological properties.