Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene

Abstract

The importance of impurity-related detection and certification in drug manufacture is highlighted in this study, which presents theoretical structural and spectral properties of clomipramine (CPA) and methotrimeprazine HCl (MPH) as well as their adsorption on graphene and fullerene. Investigating adsorption may reveal details about their reactivity, electronic and structural properties. The molecule’s frontier molecular orbitals (FMOs) energies and energy gaps were calculated. Three-dimensional visualization of the electrostatic potential diagrams was mapped. Docking was used to find the binding with the receptors. Enhancement for different wave numbers is seen in the graphene/fullerene complex-molecules assembly. Non-covalent interactions (NCI) can be characterized using topological analysis and the respective isosurfaces. In the CPA-graphene cluster, the graphene system shows strong repulsive non-covalent interactions (red portions). Two small green portions of the isosurface between CPA and graphene frameworks indicate weak non-covalent interactions.

Keywords:

• DFT
• clomipramine
• methotrimeprazine
• SERS
• NCI interactions

Acknowledgments

The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

Disclosure statement

The authors declare that they have no conflict of interest.

Author’s contributions

Jamelah S. Al-Otaibi, Y. Shyma Mary, Y. Sheena Mary and Nivedita Acharjee contributed to the study conception and design, material preparation, data collections and analysis.