Because of the continuous need for efficient therapeutic agents against various kinds of cancers and infectious diseases, the pharmaceutical industry has to find new candidates and strategies to develop novel and efficient drugs. They increasingly use computational tools in R&D stages for screening extensive sets of drug candidates before starting pre‐clinical and clinical trials. N‐Heterocyclic carbenes (NHCs) can be evaluated as good drug candidates because they offer both anti‐cancer and anti‐inflammatory features with their general low‐toxicity profiles. To date, different kinds of NHCs (Cu, Co, Ni, Au, Ag, Ru, etc.) have been synthesized and their therapeutic uses has been shown. Here, we have reviewed the recent studies focused on Ag(I)‐NHC complexes and their anti‐cancer activities. Also, existing examples of the usage of density functional theory and structure–activity relationship have been evaluated.