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Structural features, thermodynamic parameters, bonding characteristics, and electronic properties of the resulting complexes were investigated using the Perdew\u2013Burke\u2013Ernzerhof (PBE) and LC\u2010BLYP functionals along with correlation\u2010consistent basis sets, namely cc\u2010pVDZ\u2010PP for gold and cc\u2010pVTZ for non\u2010metals. Computed results show that the drug molecules tend to anchor on the gold cluster at the S atom with binding energies around \u221234 to \u221240\u2009kcal\/mol (in vacuum) and\u2009\u2212\u200928 to \u221232\u2009kcal\/mol (in aqueous solution). As compared to Au<jats:sub>8<\/jats:sub>, Au<jats:sub>6<\/jats:sub> undergoes a shorter recovery time and a larger change of energy gap that could be converted to an electrical signal for selective detection of the drugs. Furthermore, interactions between the drugs and gold clusters are reversible processes and a drug release mechanism was also proposed. 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