The pharmacodynamic activity on the organic structure of benzoyl peroxide has been analysed by molecular spectroscopical tools (IR, Raman, nuclear magnetic resonance and UV-visible). Simultaneously, the results obtained in the experimental process are verified by performing Quantum Gaussian computational calculations with higher-order basis sets. The actual positions of internal compositions and purity of the compound are verified with the observations of fundamental and group frequency of the recorded pattern of the FT-IR and FT-Raman spectra. The chemical environment of different carbons existing in various entities for approving a drug property is keenly identified and distinguished. The energy level degeneracy among different Frontier molecular orbitals is viewed from the orbital overlapping interaction contour. The biological activity of the present compound is emphasized and correlated with the hyperpolarizability profile of the internal coordinate system of a molecular structure arrangement. The involvement of non-bonding molecular orbital for the inducement of drug reactivity is monitored from the observation of cluster electron transitions. The Gibbs energy for chemical reaction with augmented temperature is relatively discussed, and the continuum of chemical reaction is observed.

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In this methodological work, the structural activity analysis have been carried out on β-Carboline to study the anti cancer activity and the way of improving the biological activity. The molecular spectroscopic tools were used to evaluate all the experimental data like spectral results and data were validated by the computational, HyperChem and Osiris tools. The structural, biological and physico-chemical related analyses have been performed to interpret the properties. The GPCR ligand calculated to be 0.11 for generating pharmacokinetic process, Specified drug information for the compound, was congregated from all types of structural activity which was drawn by spectral and HyperChem data. The σ and π interaction band gap (6.18 eV) ensured the drug consistency. The Mulliken charge process distribution was mapped, the charge orientation assignment was checked; the acquired negative charge potential consignment for the cause of antibiotic impact was verified. The molecular orbital interaction study was carried out to identify the origination of degeneracy of interaction causing drug mechanism. Using NMR spectral pattern, the chemical reaction path was recognized and the nodal region dislocation was distinguished on chemical shift. The Electronegativity (χ) and Electrophilicity charge transfer found to be 3.83 and 0.215, confirmed charge complex transfer for activating drug process in the compound. The molecular nonbonding section was thoroughly observed in order to find the occupancy energy, was the key process to initiate drug activity. The bathochromic electronic shift was observed and the existence of CT complex was discussed. The hindering of toxicity was inspected on inevitable chirality of the compound by specifying VCD spectrum.

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