Comprehensive theoretical prediction of the stability and electronic properties of hydroxyurea and carmustine drugs on pristine and Chitosan-functionalized graphitic carbon nitride in vacuum and aqueous environment

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

“…According to the enrolled data in Table 1 , the preferable adsorption process of the MCP drug over the Al 12 P 12 nanocage was verified by short equilibrium distances (d) and negative adsorption energy ( E ads ) values. Thus, it was endorsed that the MCP drug was favorably adsorbed on the exterior surface of the Al 12 P 12 nanocage, which agrees with previous studies [ 51 , 52 ]. Evidently, the negative adsorption energy ( E ads ) values of the MCP⋅⋅⋅Al 12 P 12 complex within the investigated configurations decreased as follows A > B > C. Comparatively, the MCP⋅⋅⋅Al 12 P 12 complex within configuration A was found with a shorter equilibrium distance than other investigated configurations (see Fig.…”

Synthesis of Asymmetric Urea Derivatives from COS and Amines: Substrate Selection, Scope Studies, and Mechanism Investigation

“…1 For instance, sorafenib is a multikinase inhibitor, which is used as the firstline drug for the treatment of advanced liver cancer. 2 Carmustine is an antitumor drug commonly used to treat brain tumors. 3 Monuron as a herbicide is widely used in agriculture.…”

“…Asymmetric urea compounds are important raw materials in the preparation of medicines and pesticides . For instance, sorafenib is a multikinase inhibitor, which is used as the first-line drug for the treatment of advanced liver cancer . Carmustine is an antitumor drug commonly used to treat brain tumors .…”