Structural activity analysis, spectroscopic investigation, biological and chemical properties interpretation on Beta Carboline using quantum computational methods. Issue 11 (November 2019)

• Record Type: Journal Article
• Authors: Hemachandran, K.; Anbusrinivasan, P.; Ramalingam, S.; Aarthi, R.; Nithya, C.K.
• Is Part Of: Heliyon. Volume 5:Issue 11(2019)
• Publication Date: 2019-11
• Subjects: Organic chemistry -- Theoretical chemistry -- Beta carboline -- QSAR -- Biological activity -- Chemical reaction path -- Bathochromic -- Electronic shift -- VCD; Research -- Periodicals; Medical sciences -- Periodicals; Natural history -- Periodicals; Social sciences -- Periodicals; Earth sciences -- Periodicals; Physical sciences -- Periodicals; 507.2
• DOI: 10.1016/j.heliyon.2019.e02788
• Languages: English
• ISSNs: 2405-8440

Abstract

Abstract: 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. Abstract : Organic chemistry; Theoretical chemistry; -carboline; QSAR; biological activity; chemical reaction path; bathochromic; electronic shift; VCD.