ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Crystal structure, DFT studies, in silico evaluation of as a potential inhibitor against monkeypox virus, and ADMET properties of tetrachlorometallate salts of procaine

Füreya Elif Öztürkkan, Mücahit Özdemir, Giray Buğra Akbaba, Bahattin Yalçın, and Hacali Necefoğlu

Department of Chemical Engineering, Kafkas University, Kars, Turkey

E-mail: fozturkkan36@gmail.com

Received: 6 October 2023  Accepted: 10 January 2024

Abstract:

Two novel tetrachlorometallate salts of procaine have been designed and evaluated as potential antiviral drug candidates. Bis(procainium)tetrachlorido cadmium(II) (Complex 1) and bis(procainium)tetrachlorido cobalt(II) (Complex 2) were fully characterized via elemental analysis, FTIR spectroscopy, Mass Spectrometry, and single-crystal X-ray crystallography. The organic–inorganic hybrid complexes have an asymmetric unit that consists of one tetrachlorometallate anion and two protonated procainium cations. In order to analyze intermolecular interactions, Hirshfeld surfaces, and 2D fingerprint plots have been investigated. DFT calculations of the complexes were made and metal-to-ligand and ligand-to-metal charge transfer between metal and ligand were observed. Moreover, while the cadmium complex has a band gap of 3.63 eV, this value is greatly narrowed to 1.76 eV in the cobalt complex. The interactions of the complexes on the analgesic target, cyclooxygenase-2 enzyme, and A42R Profilin-like Protein, methyltransferase VP39 enzyme, and polymerase holoenzyme of monkeypox virus were investigated by molecular docking in order to predict its potential application as an effective antiviral drug. The interactions of the complexes with the selected targets and their binding affinity to the targets showed good inhibition performance when compared to the reference antiviral drugs. Moreover, the ADMET properties of the complexes were estimated with the help of online databases.

Graphical abstract

Keywords: Novocaine; Monkeypox virus; Molecular docking; DFT; ADMET

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03320-w

Chemical Papers 78 (6) 3463–3482 (2024)