Unlocking the enigma: Spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine

Abstract

L-ornithine (APA) has been thoroughly investigated in quantum chemistry using vibrational spectroscopy and density functional theory (DFT). The B3LYP/6-311++G(d,p) basis set was utilized to calculate optimal structure, vibration frequencies, and relevant variables. The computational results were validated by comparing the generated estimates of IR and Raman spectra with stated spectra. The MEP was applied to determine the molecule’s reactive areas and gain an understanding of its chemical responsiveness. Also, the UV–Vis spectrum was generated by combining the methods of the Polarizable Continuum Model (PCM) with Time-Dependent DFT, and comparisons were done with experimental data that was published in the literature. The FMO energy, with an energy gap of 6.095 eV, determines the structural chemical equilibrium. Electronegativity, which measures an atom’s attraction to electrons in a covalent bond, was found to be 3.589, and the electrophilicity index was determined to be 2.320 eV. Local reactivity descriptors were utilized to comprehend interactions within physiologically relevant molecular systems and facilitate the development of novel pharmaceutical drugs. Protein-ligand connections and stability were investigated using molecular docking and molecular dynamics (MD) modeling, which provided useful insights into possible therapeutic uses. To further aid in the comprehension of APA’s pharmacological profile and potential as a pharmaceutical agent, assessments of drug-likeness and ADME were accomplished to appraise the biological characteristics of the substance.