Synthesis, molecular docking and modeling of new acenaphthenequinones clubbed of anticancer

Current scenario of chalcone hybrids with antibreast cancer therapeutic applications

“…[19] The SARs revealed that (1) α,β-unsaturated carbonyl bridge was critical for the activity, and cyclization of this fragment to form pyrimidine thione resulted in significant loss of activity; (2) methoxy and halogen atoms fluoro and chloro at para-position of phenyl ring were favorable to the activity, while introduction of the second substituent reduced the activity [19] ; (3) decoration of thiazole moiety with acenaphthenequinone, pyrrolidine, piperidine, or morpholine could not improve the activity as evidenced by that hybrids 2 (IC 50 : 26.46 µM, MTT assay) and 3a-c (IC 50 : 12.6-18.6 µM, MTT assay) only possessed moderate antiproliferative activity against MCF-7 cancer cells, and the antiproliferative activity was lower than that of 5-flurouracil (IC 50 : 10.12 µM) and etoposide (IC 50 : 3.1 µM). [20,21] Among them, hybrids 1a-c (IC 50 : 1.97, 4.14, and 2.38 µM, respectively) not only demonstrated higher antiproliferative activity than doxorubicin (IC 50 : 4.39 µM) against MCF-7 cancer cells, but also displayed low cytotoxicity (IC 50 : 137. 35 (2) the number of substituents also influenced the activity remarkably, and hybrids with more electron-donating groups showed higher antiproliferative activity.…”

Design,Synthesis, and Molecular Docking Study of Some New Tris-Hetero Cyclic Compounds( Pyridyl, 1, 3, 4-Oxadiazole, and 1,3- Oxazepine ) as Possible Antimicrobial Agent

“…Charges were also added the produced compounds (V1-V23) had their geometry adjusted, which resulted in a drop in energy and an increase in stability. Utilizing the Auto Dock v4.2 Program, the molecular docking was completed [33].…”