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The involvements of in vivo reactive oxygen species, such as superoxide radical (O2.−), peroxynitrite (ONOO−), hydrogen peroxide (H2O2), hydroxyl radical (.OH), peroxyl radical (.OOH), nitrogen oxide radical (NO.), etc in cancer and other diseases are well documented. However, the availability of biosensing elements to detect the presence of reactive oxygen species inside living cells is rare. Herein, B3LYP−D3 dispersion‐corrected density functional theory has been used to design different porous frameworks by coordinating several divalent transition metals, such as Mn+2, Fe+2, Co+2, Cu+2, and Zn+2 with cysteine (Cys) that can detect the presence of various reactive oxygen species. It is found that among all the metals, Cu+2 has the strongest interaction with Cys, thereby producing several stable porous frameworks. Among these frameworks, [Cys‐Cu+2]3(8‐1) is found to possess the largest pore and can adsorb both the anionic (O2.−, ONOO.−) and neutral reactive oxygen species (.OH, .OOH, and NO.) in the aqueous environment. It is thus proposed that the elongation of [Cys‐Cu+2]3(8‐1) framework can generate a novel biosensing element, which can be used for the sensing of various reactive oxygen species. However, experimental verification of the proposed material is required to confirm its applicability.