scholarly journals A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

2019 ◽  
Vol 65 (2) ◽  
pp. 106
Author(s):  
D. Avcı ◽  
B. Dede ◽  
S. Bahçeli ◽  
And D. Varkal
Keyword(s):  
Molecular Docking ◽  
Nonlinear Optical ◽  
Acyl Carrier Protein ◽  
Inhibitory Effect ◽  
Docking Studies ◽  
Vascular Endothelial ◽  
1H And 13C Nmr ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Endothelial Growth Factor

In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO)  molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results and theoretically using DFT calculation method. The calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C NMR chemical shift values, natural bond orbitals and nonlinear optical properties  of  the 5-acetyl-2,4-dimethylthiazole (C7H9NSO)  molecule at the B3LYP/ and HSEH1PBE/6-LanL2DZ  levels of the theory. The spectral results obtained from the quantum chemical calculations of the title compound are in a good agreement with the experimental results. Additionally molecular docking studies were carried out to show vascular endothelial growth factor (VEGFR-2) and β-ketoacyl-acyl carrier protein synthase III (KAS III) inhibitory effect of 5-acetyl-2,4-dimethylthiazole. Molecular docking studies indicated that, 5-acetyl-2,4-dimethylthiazole has potency to be used as an antiproliferative and antibacterial agent.

scholarly journals Discovery of Small Molecules that Target Vascular Endothelial Growth Factor Receptor-2 Signalling Pathway Employing Molecular Modelling Studies

Cells ◽  
2019 ◽  
Vol 8 (3) ◽  
pp. 269 ◽  
Author(s):  
Shailima Rampogu ◽  
Ayoung Baek ◽  
Chanin Park ◽  
Shraddha Parate ◽  
Saravanan Parameswaran ◽  
...  
Keyword(s):  
Vascular Endothelial Growth Factor ◽  
Molecular Docking ◽  
Growth Factor ◽  
Growth Factor Receptor ◽  
Pharmacophore Model ◽  
Docking Studies ◽  
Vascular Endothelial ◽  
Molecular Docking Studies ◽  
Angiogenic Inhibitors ◽  
Endothelial Growth Factor

Angiogenesis is defined as the formation of new blood vessels and is a key phenomenon manifested in a host of cancers during which tyrosine kinases play a crucial role. Vascular endothelial growth factor receptor-2 (VEGFR-2) is pivotal in cancer angiogenesis, which warrants the urgency of discovering new anti-angiogenic inhibitors that target the signalling pathways. To obtain this objective, a structure-based pharmacophore model was built from the drug target VEGFR-2 (PDB code: 4AG8), complexed with axitinib and was subsequently validated and employed as a 3D query to retrieve the candidate compounds with the key inhibitory features. The model was escalated to molecular docking studies resulting in seven candidate compounds. The molecular docking studies revealed that the seven compounds displayed a higher dock score than the reference-cocrystallised compound. The GROningen MAchine for Chemical Simulations (GROMACS) package guided molecular dynamics (MD) results determined their binding mode and affirmed stable root mean square deviation. Furthermore, these compounds have preserved their key interactions with the residues Glu885, Glu917, Cys919 and Asp1046. The obtained findings deem that the seven compounds could act as novel anti-angiogenic inhibitors and may further assist as the prototype in designing and developing new inhibitors.

Inhibitory effect of morin on tyrosinase: Insights from spectroscopic and molecular docking studies

2014 ◽  
Vol 163 ◽  
pp. 226-233 ◽  
Author(s):  
Yajie Wang ◽  
Guowen Zhang ◽  
Jiakai Yan ◽  
Deming Gong
Keyword(s):  
Molecular Docking ◽  
Inhibitory Effect ◽  
Docking Studies ◽  
Molecular Docking Studies

Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil

2021 ◽  
Vol 11 (6) ◽  
pp. 771-791
Author(s):  
A. Anuradha ◽  
Rinnu Sara Saji ◽  
Johanan Christian Prasana ◽  
S. Muthu ◽  
Fathima Rizwana B
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Ft Raman
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