Synthesis and biological evaluation of novel 6-nitro-5-substituted aminoquinolines as local anesthetic and anti-arrhythmic agents: molecular modeling study

Design, synthesis, and analysis of antiproliferative and apoptosis-inducing activities of nitrile derivatives containing a benzofuran scaffold: EGFR inhibition assay and molecular modelling study

“…Molecular modelling is a tool used to inspect bioactive molecules within a putative binding site of a particular enzyme or receptor [53][54][55][56][57] . It can also be employed for studying the molecular structure and structural activity relationship of different molecules 6,58,59 . In this study, the MOE 2008.10 software obtained from the Chemical Computing Group Inc. (Montreal, QC, Canada) was used for the docking protocol.…”

Selenium‐Containing Heterocycles: Synthesis and Pharmacological Activities of Some New 4‐Methylquinoline‐2(1H) Selenone Derivatives

“…Quinoline drugs, which include quinine, quinidine, chloroquine, mefloquine, and halofantrine are widely used as antimalarial agents [1,2], also, quinoline derivatives possess a broad spectrum of biological activities such as antifungal [3], antibacterial [4], antileishmanial [5] in addition to anti-arrhythmic [6]. On the other hand, the introduction of selenium into organic compounds often permits modification of their chemical properties and biological activities [7 -11].…”

Antitumor evaluation and molecular docking study of substituted 2-benzylidenebutane-1,3-dione, 2-hydrazonobutane-1,3-dione and trifluoromethyl-1H-pyrazole analogues

“…Moreover, molecular docking methodology was used to identify the structural features required for the antitumor properties of these series. These models are necessary to obtain a consistent and more precise picture of the biological active molecules at the atomic level which can be used to design novel therapeutic agents [27][28][29][30] . However, the results of this molecular docking could support the postulation that our active compounds may act on the same enzyme target where EGFR and B-RAFV600E inhibitor act confirming the molecular design of the reported class of antitumor agents.…”