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

Registration ID: IJNRD_184047

Published ID: IJNRD2211225

: 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: 000122253

Research Area: Biological Science

Author Type: Indian Author

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)

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

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 8.76 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Publisher: IJNRD (IJ Publication) Janvi Wave | IJNRD.ORG | IJNRD.COM | IJPUB.ORG

© 2025 — Authors hold the copyright of this article. This work is licensed under a Creative Commons Attribution 4.0 International License. and The Open Definition.

You are free to share, adapt, and redistribute the material, provided proper credit is given to the original author. 🛡️ Disclaimer: The content, data, and findings in this article are based on the authors’ research and have been peer-reviewed for academic purposes only. Readers are advised to verify all information before practical or commercial use. The journal and its editorial board are not liable for any errors, losses, or consequences arising from its use.

Call For Paper - Volume 10 | Issue 12 | December 2025

IJNRD is a Scholarly Open Access, Peer-Reviewed, Refereed, and UGC CARE Journal Publication with a High Impact Factor of 8.76 (calculated by Google Scholar & Semantic Scholar | AI-Powered Research Tool). It is a Multidisciplinary, Monthly, Low-Cost, and Transparent Peer Review Journal Publication that adheres to the UGC CARE 2025 Peer-Reviewed Journal Policy and aligns with Scopus Journal Publication standards to ensure the highest level of research quality and credibility.

IJNRD offers comprehensive Journal Publication Services including indexing in all major databases and metadata repositories, Digital Object Identifier (Crossref DOI) assignment for each published article with additional fees, citation generation tools, and full Open Access visibility to enhance global research reach and citation impact.

The INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT (IJNRD) aims to advance applied, theoretical, and experimental research across diverse academic and professional fields. The journal promotes global knowledge exchange among researchers, developers, academicians, engineers, and practitioners, serving as a trusted platform for innovative, peer-reviewed journal publication and scientific collaboration.

Indexing Coverage: Google Scholar, SSRN, ResearcherID-Publons, Semantic Scholar (AI-Powered Research Tool), Microsoft Academic, Academia.edu, arXiv.org, ResearchGate, CiteSeerX, ResearcherID (Thomson Reuters), Mendeley, DocStoc, ISSUU, Scribd, and many other recognized academic repositories.

How to submit the paper?

By Our website

Click Here to Submit Paper Online

By Mail

Send your paper to editor@ijnrd.org

You can now publish your research in IJNRD. IJNRD is a Transparent Peer-Reviewed Open Access Journal Publication (Refereed Journal), aligning with New UGC and UGC CARE recommendations.

For more details, refer to the official notice: UGC Public Notice

Submit Paper Online

Important Dates for Current issue

Paper Submission Open For: December 2025

Current Issue: Volume 10 | Issue 12 | December 2025

Impact Factor: 8.76

Last Date for Paper Submission: Till 31-Dec-2025

Notification of Review Result: Within 1-2 Days after Submitting paper.

Publication of Paper: Within 01-02 Days after Submititng documents.

Frequency: Monthly (12 issue Annually).

Journal Type: IJNRD is an International Peer-reviewed, Refereed, and Open Access Journal with Transparent Peer Review as per the new UGC CARE 2025 guidelines, offering low-cost multidisciplinary publication with Crossref DOI and global indexing.

Subject Category: Research Area

Call for Paper: More Details

Approval, Licenses and Indexing: More Details