Online ISSN: 2515-8260

Keywords : DFT


Synthesis, spectral characterization, theoretical calculations and antibacterial activity of newly designed 1H-pyrazole-1- carbothioamide

S. Sivapriya; H. Manikandan

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 11, Pages 6903-6916

In this work, a novel heterocyclic compounds such as 1H-pyrazole-1-
carbothioamide were synthesized by cyclocondensation reaction of chalcone and
thiosemicarbazide as nucleophilic substrate in ethanolic NaOH solution. The structures
were characterized by FT-IR, 1H-NMR, 13C -NMR. The molecular geometry of the targeted
compounds was optimized using DFT studies. The energy of the HOMO & LUMO and
Mulliken atomic charges were also calculated. Besides, electrochemical quantities such as
chemical hardness and electronegativity were measured and analyzed by the use of
HOMO-LUMO. They also exhibited high antibacterial activities

In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines

Jayaraman Arikrishnan; Mannathusamy Gopalakrishnan; Srinivasan Pazhamalai; Haridoss Manikandan; Selvarasu Sekar; Panneerselvam Kalaivani

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 7, Pages 6968-6985

Novel 2-(3-(4-methyl / 4-chlorophenyl)guanidine-1-yl)-4,6-disubstituted phenyl pyrimidine (7) were synthesized by simple condensation between therapeutic chalcone with bioactive biguanide derivatives. It was established by different spectral studies. Furthermore, subject to ADMET prediction using pkSCM server and molecular docking studies against human glucokinase protein (PDB ID: 1V4S) plays an important role in the novel drug development of type 2 diabetes and the synthesized compounds results are compared with currently used FDA approved drug and also the theoretical calculations were performed by DFT method. To learn the compound reactivity; HOMO – LUMO energy-gap, MEP surface and some other properties of the compound 7a were investigated.