3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives

Abstract

In the present work, we have reported the theoretical and biological activities of some imidazole (MIPBD, CMIBP, MIBPBD) derivatives. Here, the synthesis of one novel substituted imidazo-amino pyridinyl derivative (MIPBD) has also been reported. The structure of this compound was identified by NMR and mass spectroscopy. Molecular modeling studies have confirmed that CMIBP (ΔE= 0.16508 eV) is more stable than others. Antibacterial investigation exhibited good to excellent activity for all these compounds against two tested bacterial strains (S. aureus and E. coli). Moreover, molecular docking studies were carried out, which was consistent with experimental studies. The results motivate us for further studies of imidazole derivatives which will be helpful for the development of novel antibacterial agents.

In vitro Antibacterial Activity of Orange Peel Oil Extract from Citrus Sinensis Fruit in Erbil

“…A dilution was made in order to obtain standardized inoculums of approximately 4.0 x 10 8 CFU/ml (16). The agar well diffusion method (17)(18)(19)(20)(21)(22)(23)(24) was employed to determine the antimicrobial activity. The medium was inoculated with the test microorganism.…”

Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents

“…They reported that five compounds of newly synthesized have IC 50 values less than 5.95 µM. In our continuous attempts to develop novel potent bioactive agents ( Abdel-Jalil et al, 2015 , El-ajaily et al, 2019 , El-Barasi et al, 2020 , Eleya et al, 2011 , Hussain et al, 2008 , Ibad et al, 2011 , Kamel et al, 2022a , Kamel et al, 2022b , Mahal, 2015a , Mahal et al, 2010 , Mahal et al, 2011 , Mahal et al, 2015b , Mahal et al, 2015c , Mahal et al, 2019 , Mahal et al, 2021 , Marzano et al, 2022 , Mohapatra et al, 2021 , Salman et al, 2011 , Salman et al, 2020 , Salman et al, 2022 , Yang et al, 2017 , Yang et al, 2018 , Zinad et al, 2020a , Zinad et al, 2020b , Zinad et al, 2020c , Zinad et al, 2020d , Zinad et al, 2021a , Zinad et al, 2021b , Zinad et al, 2022 , Zinad et al, 2023a , Zinad et al, 2023b ), we aim at this study to investigate the molecular docking and DFT calculation of potent anticancer agents of tetrahydrocurcumin.…”

Synthesis, Antibacterial Activity, and Molecular Docking Study of Bispyrazole‐Based Derivatives as Potential Antibacterial Agents

“…[1] Medicinal chemists are discovering chemical compounds that can be used as lead compounds in the field of Medicinal chemistry and drug discovery. Heterocyclic-based compounds play an important role in leading to the discovery of potent antibacterial agents.. [2][3][4][5][6][7][8] Heterocycles have sized large space in the field of organic chemistry and are a part of important biochemical processes inside the human body. Heterocycles are considered to be a skeleton of widely compounds in nature with different applications such as hormones, vitamins, alkaloids, pharmaceuticals, dyes, and agrochemicals.…”

“…Heterocyclic‐based compounds play an important role in leading to the discovery of potent antibacterial agents. [2–8] . Heterocycles have sized large space in the field of organic chemistry and are a part of important biochemical processes inside the human body.…”