Raman spectroscopy, AIM analysis, drug-likeness and molecular docking study of the hydrogen-bonded complex of Carmustine with Melatonin

Melanoma is the most fatal form of skin cancer, which primarily develops in the pigment producing cells melanocytes with a higher tendency to metastasize. Over the last few years, several attempts have been made to develop promising new drugs to treat metastatic melanoma; however, no significant improve-ments have been achieved on response rate and survival of patients. In this work, we investigate the com-bined therapeutic efficacy of Carmustine, an anti-cancer drug, and Melatonin, a hormone having antioxidant and anti-inflammatory properties for the treatment of metastatic melanoma with low side effects. We study the nature of hydrogen bonding interaction between Carmustine and Melatonin by using Atoms in Molecules (AIM) analysis at the bond critical point under DFT, and its influence on the spectral fingerprint is discussed by using Raman spectroscopy technique. The oral bioactivity score and the drug-likeness properties of the Carmustine + Melatonin complex are evaluated by using Molinspiration and SwissADME software. The molecular docking study of the complex is also performed to validate its activity as a promising candidate for the treatment of metastatic melanoma. Copyright (c) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the XII th Biennial National Conference of Physics Academy of North East (PANE 2021).