_____________________________________________________________________________________________________ # Research Scholar, Reg No: 19113112132006 *Corresponding author: E-mail: nathan.amalphysics@gmail.com; Journal of Pharmaceutical Research International 33(60B): 2886-2902, 2021; Article no.JPRI.82147 ISSN: 2456-9119 (Past name: British Journal of Pharmaceutical Research, Past ISSN: 2231-2919, NLM ID: 101631759) Structure Activity Relationship, Topological Analysis and Molecular Docking Analysis of Pharmaceutical Molecule 2356 -Tetrafluoro-4-Pyridine Carbonitrile M. Sony Michael Mary a,b# , R. Racil Jeya Geetha b,c , M. Amalanathan b,d* and R. Benisha b,d a Department of Physics & Research Centre, Nesamony Memorial Christian College, Marthandam - 629165, Tamil Nadu, India. b Affiliated to Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli-627 012,Tamil Nadu, India. c Department of Physics & Research Centre, Nesamony Memorial Christian College, Marthandam - 629165, Tamil Nadu, India. d Department of Physics & Research Centre, Nanjil Catholic College of Arts & Science, Kaliyakkavilai-629 153, Tamil Nadu, India. Authors’ contributions This work was carried out in collaboration among all authors. All authors read and approved the final manuscript. Article Information DOI: 10.9734/JPRI/2021/v33i60B34956 Open Peer Review History: This journal follows the Advanced Open Peer Review policy. Identity of the Reviewers, Editor(s) and additional Reviewers, peer review comments, different versions of the manuscript, comments of the editors, etc are available here: https://www.sdiarticle5.com/review-history/82147 Received 23 October 2021 Accepted 25 December 2021 Published 27 December 2021 ABSTRACT The theoretical vibrational spectral features of 2,3,5,6 Tetrafluoro-4-pyridinecarbonitrile were explored and compared with experimental results. The geometrical parameters, vibrational wavenumbers, bonding features and Energies were calculated at the B3LYP level with the basis set 6-311++G(d,p) levels. The calculated wavenumbers, vibrational energy distribution Analysis (VEDA), potential energy distributions (PEDs), and vibrational spectra were used to suggest reliable vibrational assignments. Molecular Electrostatic Potential investigations revealed the reactive zones around the molecule. The computed HOMO-LUMO energies were -8.369 and -3.380 eV, respectively, indicating charge transfer inside the molecule. The charge transfer of charge due to intra molecule interactions has been explained using naturalbond orbital analysis. The ELF and LOL calculations were provide a visual aid for interpreting the results of electronic structure. The molecular docking approach was used to find the optimal ligand–protein orientation using the ligand 2,3,5,6 Tetrafluoro-4- Original Research Article