Spectroscopic and computational studies of the biomolecular complex of chemotherapy drug, lomustine and a nucleotide base adenine

Cancer is still the leading cause of death in both developing and economically developed countries. There is still a need to create new drugs with higher efficacy despite substantial research on the biological pathways of cancer, target identification, and development of therapeutic interventions. Lomustine is an anticancer medication, while Adenine is a purine derivative with great potential for use as a cancer therapy. The present study is carried out to understand the geometrical and quantum chemical parameters of the Adenine + Lomustine as a potential anti-cancer agent by means of the density functional theory method and vibrational spectroscopic techniques. Natural bond orbital analysis, powder X-ray diffraction and quantum theory of atom in molecule analysis are used for investigating the intermolecular hydrogen bond formed in the biomolecular complex. The oral bioavailability and pharmacological activity of the Adenine + Lomustine complex is estimated by drug likeness and bioactivity score prediction. Docking of the biomolecular complex is also carried out against the chosen receptors.