AUTHOR=Malik M. Shaheer , Alsantali Reem I. , Jamal Qazi Mohammad Sajid , Seddigi Zaki S. , Morad Moataz , Alsharif Meshari A. , Hussein Essam M. , Jassas Rabab S. , Al-Rooqi Munirah M. , Abduljaleel Zainularifeen , Babalgith Ahmed O. , Altass Hatem M. , Moussa Ziad , Ahmed Saleh A. 

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

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 9 - 2021

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.808556

DOI=10.3389/fchem.2021.808556

ISSN=2296-2646

ABSTRACT=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) in 80-85% yield. The cytotoxic evaluation revealed that derivatives, 4e and 4f, exhibited good activity with IC50 values between 7.5-11.1 M against the tested cancer cell lines. Computational studies revealed interesting insights, the docking of the active derivatives (4e and 4f) showed a higher affinity towards the target receptor protein than the control. Molecular dynamic simulations revealed that the active derivatives form stable complexes with ABL1-kinase protein. Moreover, the ADME and drug likeness of the derivatives reinforced the potential of the derivative to be taken up for further development as anticancer agents.