Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti-lung cancer, and anti-human infectious agent

Thangamani Arumugam; Arulraj Ramalingam; Ahlam Roufieda Guerroudj; Sivakumar Sambandam; Nourdine Boukabcha; Abdelkader Chouaih

doi:10.1016/j.heliyon.2023.e21315

Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti-lung cancer, and anti-human infectious agent

Heliyon. 2023 Oct 29;9(11):e21315. doi: 10.1016/j.heliyon.2023.e21315. eCollection 2023 Nov.

Authors

Thangamani Arumugam^{1

2}, Arulraj Ramalingam³, Ahlam Roufieda Guerroudj⁴, Sivakumar Sambandam^{5

6}, Nourdine Boukabcha^{4

7}, Abdelkader Chouaih⁴

Affiliations

¹ Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore 641 021, Tamil Nadu, India.
² Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore 641 021, Tamil Nadu, India.
³ Department of Electrical and Computer Engineering, National University of Singapore, 117 583, Singapore.
⁴ Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University of Mostaganem, 27000 Mostaganem, Algeria.
⁵ Research and Development Centre, Bharathiar University, Coimbatore 641 046, Tamil Nadu, India.
⁶ BPJ College of Arts and Science, Kozhai, Srimushnam, Cuddalore 608703, Tamil Nadu, India.
⁷ Chemistry Department, Faculty of Exact Sciences and Informatic, Hassiba Benbouali University, Chlef, 02000, Algeria.

Abstract

The potential of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) as an anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively assessed in the current study. To accomplish this, the compound BFDP was synthesised and analysed using several spectroscopic approaches, such as NMR, mass and FT-IR spectral studies. The computational calculations for the molecule were carried out using density functional theory (DFT) at the B3LYP/6-311G++ (d,p) level of theory. A X-ray diffraction (XRD) study allows us to analyse the crystalline structure of our BFDP molecule. Intermolecular interactions were assessed using 3D Hirshfeld surfaces (3D-HS) and 2D fingerprint plots. AIM and NCI-RDG were done using quantum calculations and the DFT technique, and topological ELF and LOL, as well as vibrational parameters, have been obtained. The thermodynamic and thermal properties of the BFDP compound were determined. To investigate the pharmacokinetic characteristics of BFDP, a molecular docking study and an in silico ADMET study were done.

Keywords: 3,3-Dimethylpiperidin-4-one; Anti-Parkinson's; Anti-lung cancer; Drug-like properties; Hirshfeld surface analysis; Topological analysis; Vibrational spectra.