Experimental, and theoretical investigations on the structure and vibrational spectral analysis of oxalate complex of nicotinamide and computational scrutiny against prostate cancer.

This investigation involved oxalate salt of B vitamin experimental and theoretical spectra analysis. Docking studies and molecular dynamic simulation analysis were also carried out against the target protein involved in prostate cancer. At room temperature, the infra-red and Raman spectra results were chronicled in at range 4000 - 400 cm-1 . In the crystalline environment along with the shifting of some spectral bands, the effect of hydrogen bonding force is detected. HF and DFT/B3LYP were employed to estimate the optimized geometry with the basis set of 6-311++G (d,p). Hypothetical wavenumbers presented a respectable agreement with the investigational values. The various genuine modes are observed and some of them are perceived in the experimentally observed spectra. Hyperconjugative interaction and intramolecular charge transfer (ICT) values were calculated with the help of the natural bond orbital (NBO) study. HOMO-LUMO plot technique was employed to examine the compound's hardness of chemical, chemical potential, and electro-negativity. The molecules' bioactivity and therapeutic efficacy were estimated through the lower band gap value of the frontier orbitals. In silico analysis was performed, to analyse the therapeutic efficacy of oxalate complex of Nicotinamide against Prostate cancer through Molecular docking and dynamics study. ADME/T analysis revealed the pharmaceutical efficacy of the oxalate complex of Nicotinamide by satisfying Lipinski's Rule of Five, BBB, HOA, etc.Highlights of the workComparative studies of theoretical and experimental vibrational spectra of the B vitaminTheoretical wavenumber numbers were showed good agreement with the experimental valuesTheoretical bond lengths and bond angles were slightly deviated from the experimental valuesTheoretical calculations shows that B vitamin exists in a CocrystalNumber of modes calculated from the factor group method is match with the theoretical methodCommunicated by Ramaswamy H. Sarma.