201335-54-8Relevant academic research and scientific papers
Synthesis, spectral characterization (FT-IR, NMR, XRD) and computational studies of chloroacetyl chloride incorporated 3t-butyl-2r,6c-diphenyl/di(thiophen-2-yl)piperidin-4-ones
Arockia doss,Rajarajan,Dhineshkumar,Amala,Thanikachalam,Selvanayagam,Sridhar
, (2020)
N-chloroacetyl-3t-butyl-2r,6c-diphenylpiperidin-4-one 3 and N-chloroacetyl-3t-butyl-2r, 6c-di(thiophen-2-yl)piperidin-4-one 4 were synthesized and characterized by elemental, FT-IR and NMR analyses. The confirmation of structure 3 is elucidated by single crystal XRD analysis. The study disclosed that the spatial structure of the title crystal adopts boat conformation. Hirshfeld surfaces and fingerprint plots are used to find and analyze the percentage of intermolecular interactions and their relative significance with regard to one another. The synthesized compounds 3 and 4 were subjected to Density Functional Theory (DFT) for additional understanding of the molecular design and optoelectronic properties. Facts concerning with charge density distribution and site of chemical reactivity of the molecule are obtained by Mulliken and molecular electrostatic potential (MEP) analyses. Density functional theory computations of the HOMO-LUMO energy gaps and natural bond orbital (NBO) were successfully evaluated.
Design, synthesis, molecular docking and antimicrobial evaluation of some tosyl carbamate derivatives
Kalaivani, Panneerselvam,Arikrishnan, Jayaraman,Gopalakrishnan, Mannuthusamy
, p. 783 - 788 (2020/03/24)
A series of tosyl carbamates have been synthesized and screened for their antibacterial and antifungal activities. All the synthesized compounds were characterized by spectral techniques (IR, 1H, 13C NMR and mass) and elemental analysis. in silico Molecular docking method was performed to study their antimicrobial activity against the target protein 1T9U. Compound 27 showed good antibacterial activity against Gram-positive and Gram-negative bacterial strains and compound 19 showed good antifungal activity. Molecular docking results revealed that the compound 19 exhibits minimum CDOCKER energy. Tosyl carbamate derivatives having good antimicrobial activities compared to that standard and all the synthesized compounds exhibits moderate CDOCKER scores.
Design, Synthesis, Characterization, Molecular docking, ADME Properties and In Vivo antipsychotic activity of aripiprazole related drugs candidates
Sekar, Selvarasu,Pazhamalai, Srinivasan,Ariharasivakumar, Ganesan,Gopalakrishnan, Mannathusamy
, p. 1073 - 1085 (2017/09/12)
Background: A series of newly synthesized compounds structurally related to Aripiprazole and Brexpiprazole, atypical antipsychotic and antidepressant used clinically for the treatment of schizophrenia, depression and bipolar disorder have been prepared and characterized by Elemental analysis, FT-IR, 1H NMR, 13C NMR, HSQC (2D NMR) and Mass spectrometry. All the compounds have been docked against, human A2A Adenosine receptor, human β2-Adrenergic G-Protein Coupled Receptor (GPCR) and ADME properties ware also evaluated. Objective: We focused on screening the neuroleptic activity of the synthesized drug molecules with different anti-psychotic animal models. Methods: All the drug molecules (10mg/kg) and also standard drug Aripiprazole (5mg/kg) were administered to their individual groups with 8 different animal models. Docking studies were carried out by Schrodinger 9.5 software to predict the antipsychotic activity and the pharmacokinetic properties were subjected to QIKPROP3.7 (Qikprop) module of Schr?dinger software to determine ADME property. Results: Both the receptor and ligand interaction shows an excellent dock score. ADME properties were also evaluated in the desirable range; finally these compounds have orally drug-likeness property. The results basically pointed out the fact that mutually the test molecules and control group may have the property to improve the positive symptoms of schizophrenia by reducing the dopamine levels of dopaminergic neurons of the brain. Conclusion: Docked against the protein to determine the Binding Energy, Glides core, Hydrogen bond, Total Intermolecular Energy and Interacting residues. ADME properties have been determined and obey the Lipinski's rule of five for drug likeness property. The synthesized compounds are used against Aripiprazole as a standard drug. The result has shown a promising effect in reducing the positive symptoms of psychosis in rats by sinking the dopamine levels in the frontal cortical region of the brain.
Conformational Analysis of Some N-Chloro-2,6-diphenyl-piperidin-4-ones by Kinetic and Equilibrium Methods
Ganapathy, K.,Vijayan, B.
, p. 614 - 616 (2007/10/02)
Confromational analysis of some substituted N-chloro-2,6-diphenylpiperidin-4-ones (I-IX) has been carried out by kinetic and equilibrium methods.The buttressing effect of alkyl substituents on vicinal phenyl groups has been observed during the kinetic and
