Novel N-Acyl-1H-imidazole-1-carbothioamides: Design, Synthesis, Biological and Computational Studies
Hamid Aziz
Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorCorresponding Author
Aamer Saeed
Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorMuhammad Aslam Khan
Department of Biotechnology, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorShakeeb Afridi
Department of Biotechnology, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorFarukh Jabeen
Department of Biology, Laurentian University, 935 Ramsey Lake Road, Sudbury, ON, Canada, P3E 2C6
Computation, Science, Research and Development Organization, 1401, 2485 Hurontraio Street, Mississauga, ON, Canada, L5A 2G6
Search for more papers by this authorAshfaq-ur-Rehman
Department of Biochemistry, Shankar Campus, Abdul Wali Khan University, Mardan, 23200, Khyber Pukhtoonkhwa Pakistan
Department of Bioinformatics and Biostatistics, Shanghai Jiao Tong University, 800 Dongchuan Road, Minhang District Shanghai, Shanghai, 200240 P. R. China
Search for more papers by this authorMuhammad Hashim
Department of Biochemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorHamid Aziz
Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorCorresponding Author
Aamer Saeed
Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorMuhammad Aslam Khan
Department of Biotechnology, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorShakeeb Afridi
Department of Biotechnology, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorFarukh Jabeen
Department of Biology, Laurentian University, 935 Ramsey Lake Road, Sudbury, ON, Canada, P3E 2C6
Computation, Science, Research and Development Organization, 1401, 2485 Hurontraio Street, Mississauga, ON, Canada, L5A 2G6
Search for more papers by this authorAshfaq-ur-Rehman
Department of Biochemistry, Shankar Campus, Abdul Wali Khan University, Mardan, 23200, Khyber Pukhtoonkhwa Pakistan
Department of Bioinformatics and Biostatistics, Shanghai Jiao Tong University, 800 Dongchuan Road, Minhang District Shanghai, Shanghai, 200240 P. R. China
Search for more papers by this authorMuhammad Hashim
Department of Biochemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan
Search for more papers by this authorAbstract
The present study reports the convenient synthesis, spectroscopic characterization, bio-assays and computational evaluation of a novel series of N-acyl-1H-imidazole-1-carbothioamides. The screened derivatives displayed excellent antioxidant activity, moderate antibacterial and antifungal potential. The screened derivatives were found to be highly biocompatible against hRBCs. Molecular docking ascertained the mechanism and mode of action towards the molecular target delineating that ligands and complexes were stabilized at the active site by electrostatic and hydrophobic forces in accordance to the corresponding experimental results. Docking simulation provided additional information about the possibilities of inhibitory potential of the compounds against RNA. Computational evaluation predicted that N-acyl-1H-imidazole-1-carbothioamides 5c and 5g can serve as potential surrogates for hit to lead generation and design of novel antioxidant and antibacterial agents.
Graphical Abstract
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