Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity

Abstract

Theoretical calculations at the B3LYP/CC-pVDZ level were used to find the IR, Raman, VCD, and various molecular properties of a terphenyl derivative. Experimental and theoretical spectra agree within their respective limits. Partial density of states shows which parts of the molecules have the most important contribution to the FMO. Fluorine, sulfur, oxygen, and nitrogen atoms have practically insignificant contribution to the HOMO. Time dependent DFT calculations were used to study excitations, while natural transition orbitals were used to study the charge transfer in the strongest excitation. The experimentally observed FTIR modes are compared with calculated wavenumbers. Natural bond orbital analysis gives the idea about stability of molecules. MD simulations are used for calculating solubility parameters. Autoxidation and bond dissociation studies indicate stability of the compound. The docked ligands form secure complexes with the receptor methionyl-tRNA synthetase which indicates new anti-protozoan drugs.

Keywords:

• BDE
• DFT
• molecular docking
• RDF
• TD-DFT
• terphenyl

Acknowledgment

Stevan Armaković expresses thanks to the support received from Schrödinger Inc.

Additional information

Funding

Part of this study was conducted within the project funded by the Ministry of Education, Science and Technological Development of Serbia, grant number III41017.