Abstract
A new thiosemicarbazone derivative, benzophenone N(4)-methyl-N(4)-phenyl thiosemicarbazone (BMPT) is synthesized using benzophenone and N(4)-methyl-N(4)- phenylthiosemicarbazide as precursors. Synthesized ligand is characterized by Fourier Transform Infrared spectra (FTIR) and FT-Raman spectra. Complete quantitative assignments of vibrational modes are presented in terms of potential energy distribution (PED) using quantum chemical calculations using the density functional theory (DFT) approach. Natural bond orbital (NBO) and molecular electrostatic potential (MEP) surface analysis are used to estimate the correlation between molecular structure and biological activity at the electronic level. Hirshfeld surface analysis is used to interpret the intermolecular interactions and also to provide information about the percentage contribution of various intermolecular contacts in the crystal structure. Besides the above, molecular docking studies of BMPT ligand with 3RGF and 3EWD proteins are also performed to confirm the ability of BMPT ligand as an active pharmaceutical ingredient (API) of potential anticancer and antimalarial drugs.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.