Host-guest complexation of (pyridinyltriazolylthio) acetic acid with cucurbit[n]urils (n=6,7,8): Molecular calculations and thermogravimetric analysis

Precise recognition of benzonitrile derivatives with supramolecular macrocycle of phosphorylated cavitand by co-crystallization method

“…The nature of molecular docking between a biological receptor and a specific substrate involves a molecular recognition process [11][12][13][14][15][16] that is primarily driven by the specific structural and chemical properties of biological receptors: (a) the biological receptor typically has a cavity shape, providing an ideal environment for substrate binding and (b) amino acid residues [17][18][19] within the biological receptor cavity efficiently interact with functional groups of the substrate through non-covalent interactions such as hydrogen bonding [20][21][22] . Inspired by biological receptors, numerous supramolecular macrocycles were studied through conventional molecular docking by using computational and simulation methods [23][24][25][26][27] . Prominent examples of such supramolecular macrocycles include cucurbiturils [28][29][30][31][32][33] and pillar[n]arenes [34][35][36][37][38][39] , which exhibit exceptional host-guest binding capabilities due to their well-defined and complementary structures that can effectively encapsulate and interact with specific guest molecules.…”