A famous cisplatin anticancer agent is one of the most widely used chemotherapeutics for treating several human solid tumors. Toxicity of the normal cell is a life-threatening issue that restricts the therapeutic potential of cisplatin complex as an anticancer drug. Even though every year thousands of cisplatin-based analogs have been prepared, screened, and reported, only very few compounds entered the medical trials. Hence, new research work is still sensible. In the last few years, many mononuclear and polynuclear platinum complexes have been considerably investigated, in vitro and in vivo studies evaluated, with some compounds demonstrating significant anticancer potential. In this review, various mono-metallic and poly-metallic platinum‐based complexes with various derivatives used as ligands that have anticancer potential are defined and numerous typical examples are discussed briefly. Present investigation, numerous mononuclear cisplatin derivatives exhibited greater anticancer potency than the parent cisplatin drug. However, polynuclear cisplatin derivatives showed much better anticancer activity than mononuclear cisplatin analogs against various cancer cell lines.

A crucial direction in the progress of modern medical chemistry is the development and improvement of theoretical investigation methods of drugs mechanisms of action, predicting their activity, and virtual design of new drugs. This review describes the history of targeted search for biologically active compounds, current in silico approaches and tools used in the rational design of potential drugs, in particular the main computational strategies used in modern drug design are presented and outlines the main methodologies for implementing these strategies.