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Vol. 35 No. 9 (2023): Vol 35 Issue 9, 2023

Copyright (c) 2023 Puja Sharma, Ms. Rajat Patel, Dr. Rohit R. Koshti, Dr. Akshay Vyas, Dr. Chetan B. Sangani

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Synthesis, Characterization, Biological Evaluation, DFT Studies and Molecular Docking of Novel 12-(2-(1H-Imidazol-1-yl)quinolin-3-yl)-8-methyl-2,3,4,12-tetrahydro- 1H-benzo[4,5]thiazolo[2,3-b]quinazolin-1-one and its Derivatives

https://doi.org/10.14233/ajchem.2023.28081
Puja Sharma
1Shri Maneklal M. Patel Institute of Sciences & Research, Kadi Sarva Vishwavidyalaya, Gandhinagar-382024, India
https://orcid.org/0000-0002-0896-8281
Ms. Rajat Patel
Shri Maneklal M. Patel Institute of Sciences & Research, Kadi Sarva Vishwavidyalaya, Gandhinagar-382024, India
https://orcid.org/0000-0002-5837-6356
Dr. Rohit R. Koshti
Shri Maneklal M. Patel Institute of Sciences & Research, Kadi Sarva Vishwavidyalaya, Gandhinagar-382024, India
https://orcid.org/0000-0002-3144-9543
Dr. Akshay Vyas
Shri Maneklal M. Patel Institute of Sciences & Research, Kadi Sarva Vishwavidyalaya, Gandhinagar-382024, India
https://orcid.org/0000-0002-7715-2796
Dr. Chetan B. Sangani
Department of Chemistry, Government Science College, Sector-15, Gandhinagar-382016, India
https://orcid.org/0000-0001-6028-8833

Corresponding Author(s) : Puja Sharma

madhav10722@gmail.com

Asian Journal of Chemistry, Vol. 35 No. 9 (2023): Vol 35 Issue 9, 2023

Abstract

Twelve new compounds were synthesized consisting of biquinoline-imidazole-benzothiazole hybrids 6a-l using a base catalyzed one pot MCR reaction, these were then screened for in vitro biological activities against cancer cell lines. Among the twelve prepared  potential anticancer agents, compound 6j was found to be the most active against EGFR (IC50 of 0.14 ± 0.03 Μm), A549 and HepG2, also the same derivative of the series was found to be most active against FabH (IC50 of 3.1 Μm) E. coli. Further the molecules were analysed for DFT and molecular docking studies to calculate the distance and angle between the active parts of the molecules as well as charge density distribution over the molecules which provides a qualitative measure for the effective the binding of molecules in the active  pockets with greater binding affinity.

Keywords

EGFR FabH DFT Computational Analysis active pockets in vitro biological activities
Sharma, P., Patel, R., Koshti, R. R., Vyas, A., & Sangani, C. B. (2023). Synthesis, Characterization, Biological Evaluation, DFT Studies and Molecular Docking of Novel 12-(2-(1H-Imidazol-1-yl)quinolin-3-yl)-8-methyl-2,3,4,12-tetrahydro- 1H-benzo[4,5]thiazolo[2,3-b]quinazolin-1-one and its Derivatives. Asian Journal of Chemistry, 35(9), 2092–2102. https://doi.org/10.14233/ajchem.2023.28081
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