Abstract
•PES, molecular geometrical parameters were calculated for three phases (Gas, polar protic and aprotic solvents).•HOMO-LUMO energies, MEP map, electron-hole distributions have been carried out.•QTAIM, ELF, LOL and RDG analyses were estimated.•Drug-likeness and ADMET properties were discussed.•Molecular docking studies was performed for various targeted AKT inhibitors proteins.
The theoretical elucidation of 1-(tert‑Butoxycarbonyl)-3-piperidinecarboxylic acid (1TB3PC) was achieved in this work by using DFT/6–311++G(d,p) as the basis set level -B3LYP approach for the gas phase, polar aprotic, and protic solvents phases, respectively. Potential energy scan (PES) analysis and the optimized geometrical parameters for the gas, polar aprotic and polar protic solvent phases were attained and corresponding parameters were compared with the closely related molecule. The FMO's molecular orbitals (HOMO-LUMO) and the energy gap, FLU indices, and molecular electrostatic potential map (ESP) surface were carried out to predict the nucleophilic and electrophilic regions for the three phases (gas, polar aprotic, and polar protic solvents) were discussed. Further, the electron-hole distribution for the excited states and topological analyses (AIM, ELF, LOL and RDG) were also deliberated. To discern the biological activity of the title compound, drug likeness and ADMET predictions were carried out. Molecular docking approach was performed against ligand with various AKT /Protein Kinase B inhibitors targets and their corresponding parameters were conferred. Thus, the header composite designates as an alternative anticancer therapeutic agent.
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