Spectroscopic study, Hirshfeld surface, DFT, in-silico molecular docking and ADMET studies of 2,6-bis(4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP): A potent antiviral agent

In this present study, the possibility of using 2,6-bis(4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP) as an antiviral agent against HIV was carefully evaluated. In order to achieve this, the compound BCIP was synthesized and characterized employing various spectroscopic methods including FT-IR, 13C-NMR and 1H-NMR. The theoretical calculations for the compound were carried out using density functional theory (DFT) computation at the DFT/& omega;BD7XD/6-311++(2d,2p) level of theory. In order to provide essential details concerning the noncovalent interaction of the molecules, the Hirshfeld analysis alongside finger plot has been carried out in this study. Furthermore, the natural bond orbital has been employed to provide more elucidation on charge transfer due to the inter and intramolecular interaction. Also, the antiviral potential of the BCIP compound against HIV was observed from the molecular docking studies. The docking result suggest that the drug has a good biological activity with values of -7.11 and -7.8 kcal/mol for two different protein 5V4Y and 6OGP respectively. Furthermore, the SwissADME online tool was utilized to explore the pharmacokinetic and physicochemical features of the BCIP molecule.

Automated summary

This study synthesized and characterized the compound BCIP using spectroscopic methods. Theoretical calculations and molecular docking studies showed that BCIP has potential as an antiviral agent against HIV. Furthermore, the pharmacokinetic and physicochemical features of BCIP were explored.