Molecular spectroscopic and computational pharmacokinetic investigation of linsidomine for cardiovascular applications

In this study, a detailed spectroscopic and computational analysis was carried out on 5-azanidyl-3-(morpholin-4-yl)-1,2,3λ⁵-oxadiazol-3-ylium (Linsidomine), a well-established nitric oxide donor with significant therapeutic relevance in cardiovascular pharmacology. The compound was characterized experimentally using FT-IR, FT-Raman, UV–Visible, and NMR spectroscopy, supported by quantum chemical simulations at the HF and B3LYP/6-311 + + G(d, p) levels. The observed vibrational frequencies were systematically assigned and validated through theoretical data, including the identification of key functional group vibrations such as N = O, C–N, and N = N. Frontier molecular orbital analysis revealed a moderate HOMO–LUMO gap of 3.836 eV, indicating a balance between stability and reactivity. Electrostatic potential mapping and Mulliken charge distributions highlighted electrophilic and nucleophilic zones responsible for biological interaction and NO release mechanisms. The drug-likeness, pharmacokinetic parameters, and medicinal chemistry filters confirm the compound’s oral bioavailability, metabolic safety, and synthetic accessibility. Moreover, the simulated Vibrational Circular Dichroism (VCD) spectrum and NMR chemical shifts reinforced its conformational and stereoelectronic consistency. Together, these results demonstrate Linsidomine’s strong potential as a bioactive molecule, offering insights into its structure-activity relationships and supporting its continued development in NO-based cardiovascular therapeutics.