Quantum chemical and molecular docking studies on N-tert-butoxycarbonyl (Boc)-3-aminomethyl pyridine: A potential bioactive agent for the treatment of amyotrophic lateral sclerosis

The novel N-tert-butoxycarbonyl (Boc)-3-aminomethyl pyridine (NBAMP) was analyzed by density func-tional theory (DFT) quantum chemical method. The B3LYP method with 6-311 ++ G (d,p) basis set were employed to obtain the optimized structure, vibrational wavenumbers, electronic properties and the molecular electrostatic potential surface (MEP). The vibrational frequencies were assigned using the po-tential energy distribution (PED) calculation. UV-Vis spectrum was simulated by TD-DFT method, which is also observed experimentally. The 13 C NMR spectrum of NBAMP molecule was simulated and ob-served using Gauge-Invariant-atomic orbital (GIAO) method with DMSO solution and their chemical shifts were calculated and observed. The natural bond orbital analysis (NBO) was used to predict the donor-acceptor interactions. The reactive sites were obtained by fukui function analysis. The nucleophilic and electrophilic sites were predicted by molecular electrostatic potential surface (MEP). The mulliken atomic charge distribution was calculated for NBAMP molecule. Intra-molecular charge transfer was pre-dicted by frontier molecular orbitals (FMO) and NBO. To identify the potential applications of the NBAMP molecule, the molecular docking analysis was carried out and the molecular docking results revealed that the NBAMP molecule may be useful for drug designing in the treatment of amyotrophic lateral sclerosis. (c) 2022 Elsevier B.V. All rights reserved.