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Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives

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Title Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives
 
Creator Rani, S Mahil
Matilda, J Jani
Reji, T F Abbs Fen
 
Subject HOMO
LUMO
DFT
docking
pyridine
 
Description 999-1006
Electronic structure of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives are investigated theoretically using
B3LYB/6-31G (d,p) method. The energy gap between HOMO-LUMO and several thermodynamic properties in the ground
state are calculated by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G basis sets.
A series of pyridinyl thiazoles were synthesized and characterized. The molecular docking studies were done using PyRx
virtual screening tool in the active site of Hepg-2 (PDB code 4mmh) to study the hydrogen bonding interaction of these
analogs. ADME properties and the hydrophobicity are found to be critical for activity. It is observed that all the synthesized
compounds can be used orally as good drug candidates and the docking scores are comparable to the standard compounds.
The compound C3 is found to have the highest activity against the cancer (PDB code: 4mmh) protein.
 
Date 2021-09-29T07:21:36Z
2021-09-29T07:21:36Z
2021-07
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/58178
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-B Vol.60B(07) [July 2021]