Experimental (FT-IR, UV-Vis) spectroscopic analysis and molecular docking investigations of anti-cancer drugs Alkeran and Bicalutamide

Abstract

According to the World Health Organization reports, cancer is the leading cause of death around the globe. Infectious diseases, parasitic infections, and cardiovascular diseases are in the following order. It is accounted that in 2021, 19.8 million individuals had been treated for cancer, indicating how widespread cancer has grown. Even after all the efforts in these years, research into cancer's medical implications is still an exciting area of profound investigation. In pursuit of such fundamental scientific efforts, this investigation summarizes, the assignment of specific vibrational modes of Alkeran and Bicalutamide using standard FT-IR spectral analysis and employing molecular docking techniques have identified an exact atomic level itinerary mechanism of the Alkeran and Bicalutamide and target Cellular Tumor Antigen P53 (DNA Binding) protein and Androgen Receptor binding protein, respectively. To ascertain the molecules’ bioactivity and charge transit between their frontier orbitals, the UV-Vis spectra of the molecules were examined, and the associated energy intervals were estimated by employing quantum computations of wavelength–energy relations. Molecular docking studies of Alkeran and Bicalutamide with Cellular Tumor Antigen P53 (DNA Binding) protein and Androgen Receptor binding protein, respectively, have identified binding energy and RMSD, as well as the kinds of bonds and the meticulous path taken by the drug molecule and the receptor, which can be used to improve anticancer medication action mechanisms, effectiveness, and efficacy, as well as the establishment of innovative anticancer agents.