New Imidazole-Based N -Phenylbenzamide Derivatives as Potential Anticancer Agents: Key Computational Insights.

Autor: Malik MS; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia., Alsantali RI; Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi Arabia., Jamal QMS; Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah, Saudi Arabia., Seddigi ZS; Department of Environmental Health, College of Public Health and Health Informatics, Umm Al-Qura University, Makkah, Saudi Arabia., Morad M; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia., Alsharif MA; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia., Hussein EM; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia.; Department of Chemistry, Faculty of Science, Assiut University, Assiut, Egypt., Jassas RS; Department of Chemistry, Jamoum University College, Umm Al-Qura University, Makkah, Saudi Arabia., Al-Rooqi MM; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia., Abduljaleel Z; Science and Technology Unit, Umm Al-Qura University, Makkah, Saudi Arabia., Babalgith AO; Department of Medical Genetics, Faculty of Medicine, Umm Al-Qura University, Makkah, Saudi Arabia., Altass HM; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia., Moussa Z; Department of Chemistry, College of Science, United Arab Emirates University, Al Ain, United Arab Emirates., Ahmed SA; Department of Chemistry, Faculty of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia.; Department of Chemistry, Faculty of Science, Assiut University, Assiut, Egypt.
Jazyk: angličtina
Zdroj: Frontiers in chemistry [Front Chem] 2022 Jan 19; Vol. 9, pp. 808556. Date of Electronic Publication: 2022 Jan 19 (Print Publication: 2021).
DOI: 10.3389/fchem.2021.808556
Abstrakt: An efficient atom-economical synthetic protocol to access new imidazole-based N -phenylbenzamide derivatives is described. A one-pot three-component reaction was utilized to provide a series of N-phenylbenzamide derivatives in a short reaction time (2-4 h) with an 80-85% yield. The cytotoxic evaluation revealed that derivatives 4e and 4f exhibited good activity, with IC 50 values between 7.5 and 11.1 μM against the tested cancer cell lines. Computational studies revealed interesting insights: the docking of the active derivatives (4e and 4f) showed a higher affinity toward the target receptor protein than the control. Molecular dynamic simulations revealed that the active derivatives form stable complexes with the ABL1 kinase protein. Moreover, the ADME and drug-likeness of the derivatives reinforced the potential of the derivatives to be taken up for further development as anticancer agents.
Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. The handling editor declared a past co-authorship with one of the authors ZM.
(Copyright © 2022 Malik, Alsantali, Jamal, Seddigi, Morad, Alsharif, Hussein, Jassas, Al-Rooqi, Abduljaleel, Babalgith, Altass, Moussa and Ahmed.)
Databáze: MEDLINE
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