Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine

• Published in: Theoretical chemistry accounts 2023-11, Vol.142 (11), Article 114
• Main Author: Ramana, P. Venkata
• Format: Article
• Language: English
• Subjects: Anticancer properties; Antiemetics; Atomic/Molecular Structure and Spectra; Cancer; Charge transfer; Chemistry; Chemistry and Materials Science; Inorganic Chemistry; Molecular docking; Molecular orbitals; Organic Chemistry; Physical Chemistry; Proteins; Quantum mechanics; Receptors; Spectrum analysis; Theoretical and Computational Chemistry; Thymidine; Vibration mode
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-023-03055-z

Cancer is one of the disorders that causes the most fatalities in modern times and is responsible for a significant number of deaths each year. The accurate administration of this disease has been hampered by a variety of factors including variances in the disease found in various regions of the globe. Several medications, in addition to diagnostic procedures, have evolved as a result of advancements in scientific research in order to treat certain cancers and have contributed to the cure of this disease to some degree. The study of the medical repercussions of cancer remains an intriguing and important subject of interest even after all the efforts that have been accomplished over a long period of scientific research. The purpose of this work was to contribute to the advancement of such fundamental scientific research by describing the attribution of unique modes of vibration of the antiemetic aprepitant as well as the anticancer medication capecitabine. Using standard FT-IR spectrum analysis and molecular docking techniques, the exact atomic-level mechanism of aprepitant and capecitabine is determined, by targeting the human NK1 substance P receptor (Human brain NK1 receptor) and thymidine phosphatase (cancer tissue) proteins. The quantum mechanical wavelength–energy relation was used to anticipate the associated energy intervals in order to assess the bioactivity of the molecules and the transfer of charge between HOMO and LUMO orbitals. Molecular docking investigations of aprepitant and capecitabine with the NK1 receptor and the thymidine phosphorylase proteins have been determined, respectively. The root mean square deviation and binding energy, as well as the types of bonds formed and the exact pathway taken by the anticancer medications in their interaction with the receptor, are established. This knowledge may be used to improve the mechanism of action, efficacy, and effectiveness of NK1 receptor antagonist drugs and anticancer medication, as well as to design innovative anticancer agents.