Record Details

<p class="ess02Authors">Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives</p><p class="ess02Authors"> </p>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <p class="ess02Authors">Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives</p><p class="ess02Authors"> </p>
 
Added Entry - Uncontrolled Name s, Mahil Rani; Manonmaniam Sundaranar University
Matilda, J Jani; Department of Chemistry, Nesamony Memorial Christian College, Marthandam 629 165, Kanyakumari District, India
Rani, S Mahil; Department of Chemistry, Nesamony Memorial Christian College, Marthandam 629 165, Kanyakumari District, India Manonmaniam Sundaranar University, Tirunelveli 627 012, India
 
Uncontrolled Index Term HOMO, LUMO, DFT, docking, pyridine
 
Summary, etc. <p style="text-align: justify;">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. <br /> 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.</p><p style="text-align: justify;"> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-10-05 10:39:28
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCB/article/view/29123
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 7 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCB/article/download/29123/465493512
 
Terms Governing Use and Reproduction Note Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India© 2015. The Council of Scientific &amp; Industrial Research, New Delhi.