Mechanism of β–cyclodextrin - thyme nanocomplex formation and release: In silico behavior, structural and functional properties

•Stable inclusion nanocomplexes with β-cyclodextrin and thyme oil were obtained.•The inner cavity of β-cyclodextrin is primarily occupied by thymol molecule.•Competition by o- cymene, 2- carene, camphene against thymol was observed by GC/MS.•Carvacrol and o-cymene are also favored to form complexes with β- CD.•The complex β-CD/α-pinene is the most stable if energy input is provided.