A.K. PANDEY*, V.K. SINGH**, A.K. SHARMA*, S.N. TIWARI*, G. MISHRA*, R.K.S.  YADAV***, V.N. MISHRA****^#

*Department of Physics, “K.S. Saket” P.G. College, Ayodhya (UP), India

**Uttar Pradesh Higher Education Service Comission, Prayagraj (UP), India

***Department of Physics, S.P.M.G.D.C. Bhadohi, India

****Department of Physics, ”Shree Ramswaroop” Memorial Group of Professional Studies, Lucknow (UP), India

The piperidine put deep attention to research due to their pharmacological activity and hence drug designing. The derivatives of piperidine have important activities against cancers and tumor disease. Cancer most difficult diseases in the world (WHO) which is basically considered by the uncontrolled growth of abnormal cells. In present communication structural and vibrational features of   piperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one has been computed based on theoretical quantum chemical approach. The primary aspects piperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one structure has been calculated by using optimized geometry, spectroscopic behavior, chemical reactivity and moleculardocking analysis. The info about coupled of modes were founded in vibrational features of the molecule. The stability chemical reactivity of 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one were predicted by using HOMO-LUMO energy gap. The molecular electrostatic surface potential (MESP) plot utilizes overall picture of accretion of charges on separate atoms in molecule which are very useful predict the nucleophilic and electrophilic charge center. Thepharmacologicalimportance of piperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-oneare established by calculated biological activity. The inhibition properties and chemical reactivity of piperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one is well-known by chemical reactivity descriptors by using HOMO-LUMO energies. The inhibition potentials ofpiperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-oneestablished by calculated lipophilicity, aqueous solubility, and binding affinity. The docking of molecule has been also performed with suitable target.

Key words: Piperidin, biological activity, quantum chemical approach introduction, docking

Corresponding author’s e-mail: vnvictorious@gmail.com