An investigation of the anti-cancer drugs imatinib and thalidomide was conducted using analytical spectroscopy and molecular docking techniques

Cancer stands as one of the most devastating illnesses in contemporary society, leading to a considerable number of fatalities annually. Effectively managing the disease has been a challenge, partly due to the diverse variants of the disease prevalent in different parts of the world. Despite these challenges, scientific advancements have led to the development of various drugs and diagnostic techniques tailored for specific cancers, offering partial solutions in the quest for a cure. The ongoing exploration of cancer's medical ramifications remains a captivating and vital area of interest, even in light of the extensive efforts expended in scientific research over the years. In this significant study, the research focuses on exploring specific vibrational patterns of Imatinib and Thalidomide through standard FT-IR spectroscopic studies and molecular docking computations. The investigation successfully pinpointed precise atomic-level interactions between the anti-cancer agent Imatinib and the target proteins, namely Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1, and the cancerous drug Thalidomide and Cereblon Isoform 4 protein. To understand the molecule's bioactivity and the transfer of charges between its outermost orbitals, the UV-Vis spectra of the drugs were scrutinized. Quantum mechanical energy-wavelength conversions were employed to assess the appropriate energy gaps. Moreover, the molecular docking analyses involving Imatinib and Thalidomide and the corresponding respective binding proteins provided crucial insights, including binding affinity, RMSD (Root Mean Square Deviation), types of interactions established as well as the unique pathways that the agent and receptors have developed. The revelations in comprehending the behaviour of anticancer agents represent invaluable contributions to the advancement of our understanding in the field. These findings not only enhance the efficacy of existing treatments but also play a pivotal role in steering the development of pioneering anticancer drugs. The significance of such discoveries cannot be overstated, as they contribute substantially to the ongoing progress in cancer research, offering promising avenues for the improvement of therapeutic interventions and the eventual development of more effective and targeted anticancer medications.