Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate

• Published in: Journal of molecular liquids 2021-12, Vol.343, p.117608, Article 117608
• Main Authors: Vimala, M., Stella Mary, S., Ramalakshmi, R., Muthu, S., Niranjana Devi, R., Irfan, Ahmad
• Format: Article
• Language: English
• Subjects: DFT; FMO; Molecular docking; NBO; Solvent effect
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.117608

•The geometrical parameters of MBP3C were calculated.•Solvent effect was observed in MEP, FMO and Mulliken charges.•Using ELF and LOL, NCI analyses, the electron density and interactions of MBP3C were determined.•Thermodynamic properties, NBO and NLO property were discussed.•Molecular docking is done with Nootropic activity proteins. Methyl N-Boc-piperidine-3-carboxylate was examined by the computational calculation using the density functional theory. The optimized structure and molecular geometry of MBP3C were calculated. The topological properties such as electron density and the Laplacian of the electron density were calculated in the light of AIM theory. Donor-acceptor interactions were determined using the NBO analysis method. Solvents (water and ethanol) effect was analyzed in MEP, NLO, FMO, Mulliken charges and DOS. The electron density at bonding and antibonding sites was detected using ELF and LOL calculation. NCI analysis reveals the presence of weak Van der Waals interactions, hydrogen bonds and repulsive steric interactions in MBP3C. Molecular docking was done to found the best ligand–protein interactions of MBP3C.