Structural, Spectroscopic, and Quantum Computational Analysis of Methyl 1,3-Diphenyl-1H-Naphthol[2,1-b]Pyran -2-carbodithioates: DFT, ADME and Molecular Docking Studies.

Medicinal and aromatic plants serve as valuable reservoirs of bioactive molecules and mineral compounds that are harnessed for therapeutic and agro-food applications. The study focuses on the structural and spectroscopic properties of a napthopyran derivative known as Methyl 1,3-diphenyl-1H-naphtho [2, 1-b] pyran-2-carbodithioate. This work presents the first quantum computational and systematic ADME/molecular docking analysis of methyl 1,3-diphenyl-1H-naphtho[2,1- b]pyran-2-carbodithioate, a compound not previously reported in this context. The study investigated electronic properties through several approaches, such as the frontier orbital (HOMO/LUMO), electronic properties, Electronic potential map, Fukui functions, Localized Orbital Locator (LOL), and electron density iso-surfaces. The compound exhibits substantial stability as shown by its large HOMO-LUMO gap and a favorable, moderate dipole moment. Docking and ADME analysis suggest potential as a lead for MMP-13 inhibition, with rational implications for drug design. The results indicate highly stable and unreactive, supported by the observed Electronic energy gap and a moderate dipole moment. Molecular docking analysis indicates a potential interaction with metalloproteinase (MMP)-13. Additionally, the naphthopyran derivative presents pharmacokinetic concerns