SPECTROSCOPIC, NLO, NBO, BIOCHEMICAL INVESTIGATION OF 3-(HYDROXYMETHYL)-3-METHYL-2,6-DIPHENYLPIPERIDIN-4-ONE

Abstract

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 is the most difficult disease in the world (WHO) which is basically considered to be 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 of piperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one structure has been calculated by using optimized geometry, spectroscopic behavior, chemical reactivity and molecular docking analysis. The info about coupled of modes were founded in vibrational features of the molecule. The stability of the chemical reactivity of 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one was 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 very useful predict the nucleophilic and electrophilic charge center. The pharmacological importance of piperidine derivatives 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one is established by calculated biological activity. The inhibition properties and chemical reactivity of piperidine derivatives 3-(hydroxymethyl)- 3-methyl-2,6-diphenylpiperidin-4-one are well-known by chemical reactivity descriptors by using HOMO-LUMO energies. The inhibition potentials of piperidine derivatives 3-(hydroxymethyl)- 3-methyl-2,6-diphenylpiperidin-4-one are established by calculated lipophilicity, aqueous solubility, and binding affinity. The docking of molecule has been also performed with suitable target.