Novel Benzodioxole Derivatives: Molecular Docking, Design, Synthesis and Biological Evaluation on Various Biological Targets
Publication Type
Conference Paper

In this project 18 novel Benzodioxole derivatives (three different groups; benzodiazepine, aryl acetate, and acetic acid) were synthesized in order to evaluate their biological activities on various targets. The synthesized compounds were identified using FTIR, HRMS, 1H-NMR, and 13C-NMR techniques. The analogues were evaluated on AMPA receptor, COX, lipase, α-amylase, DPPH enzymes, as well as on different cancer cell lines. The group with benzodiazepine structures were active on AMPA receptors [1]. Aryl acetate derivatives showed potent activity on COX2 enzymes, while two compounds of acetic acid group were the most selective agents on COX2 over COX1 enzyme [2]. Three compounds of acetic acid and one compound from acetate group have potent activity against α-amylase enzyme with IC50 below the value of Acarbose positive control, as well as one compounds showed potent cytotoxic activity against MCF7 cancer cell line. However, these compounds showed very week or negligible activity on the lipase enzyme. Molecular docking studies were used to identify the Receptor−Antagonist interactions between Benzodiazpine compounds and AMPA receptor, and between aryl acetic acid group and α-amylase enzyme. A good correlation was obtained between the theoretical predictions of bioavailability using Molinspiration calculation, Lipinski’s rule of five, and experimental verification. The current project provides possible drug candidates on AMPA receptor for various neurological diseases (benzodiazepine group), promising group of compounds having a Benzodioxole moiety against COX enzyme as novel Non-steroidal anti-inflammatory agents, as well as promising compounds against diabetes disease

Conference Title
10th International Drug Chemistry Congress
Conference Country
Conference Date
March 10, 2022 - March 13, 2022
Conference Sponsor
Ataturk university
Additional Info
Conference Website