Investigation on quantum chemical calculations and docking of organic 2-Pyridinecarbaldehyde oxime

Registration ID: IJNRD_184047

Published ID: IJNRD2211225

DOI: http://doi.one/10.1729/Journal.32231

Dr,M.Govindarajan

Molecular geometry; 2PYROXE; HF and DFT calculations; Docking

Abstract In this work, the 2-pyridincarbaldehyde molecule structure is studied with various spectra. All parameters in geometrical way can be studied. One of method, the molecule most potential scan geometrical view is analyzed. Here, the comparison of the mentioned experimental and calculated results by Gaussian 09W was studied. The two main spectra infra-red and Raman were recorded in the spectrometer. The geometrical point of view of the molecule and vibrational wavenumbers on the basis of the lower order ground state were estimated by using the Hartree-Fock and density functional theory methods most appropriate basis set. The differences between the experimental and calculated wavenumber values are very little. The main consider on the electronic properties was executed. The second main consideration is molecular electrostatic potential and thermodynamic attributes of the molecular view were performed. The molecular docking activity is usable in target amino acids and the analysis is for both anticipating and studying the molecular spectral mechanisms of ligand identification. Atomic charges of 2PYCAE were computed and compared with the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer or its delocalization due to the intramolecular interaction among bonds.

Published Paper   E-Certificate

Dr,M.Govindarajan (November-2022). Investigation on quantum chemical calculations and docking of organic 2-Pyridinecarbaldehyde oxime. INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 7(11), c179-c203. http://doi.one/10.1729/Journal.32231

Volume 7 Issue 11, November-2022

Pages : c179-c203

Paper Reg. ID: IJNRD_184047

Published Paper Id: IJNRD2211225

Downloads: 000121987

Research Area: Biological Science

Country: karaikal, Pondicherry, India

Published Paper PDF: https://ijnrd.org/papers/IJNRD2211225.pdf

Published Paper URL: https://ijnrd.org/viewpaperforall?paper=IJNRD2211225

Crossref DOI: http://doi.one/10.1729/Journal.32231

Journal Name: INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT(IJNRD)

ISSN: 2456-4184 | IMPACT FACTOR: 8.76 Calculated By Google Scholar | ESTD YEAR: 2016

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