Synthesis, antioxidant activity, molecular docking and ADME studies of novel pyrrolebenzimidazole derivatives

Authors: FİKRİYE ZENGİN KARADAYI, RAHMAN BAŞARAN, MEHMET MURAT KIŞLA, BİNAY EKE, ZEYNEP ALAGÖZ

Abstract: Several 5-(alkylsulfonyl)-1-substituted-2-(1H-pyrrol-2-yl)-1H-benzo[d]imidazole derivatives were synthesized and their antioxidant activities were investigated using lipid peroxidation (LPO) and 7-ethoxyresorufin O-deethylase (EROD) assays. Docking analysis with Human NAD[P]H-Quinone oxidoreductase 1 (NQO1) was also performed to gather thorough information about these compounds that have antioxidant activities. Moreover, their molecular descriptors and ADME properties were calculated using the SwissADME online program. As a result, most of our compounds possessed better affinity and created ample interactions with NQO1. The most potent compound 5j had LP inhibition value of 3.73 nmol/mg/min. Other compounds exhibited moderate activity on LP levels comparing to standard butylated hydroxy toluene (BHT). However, the inhibitory effect on EROD activity was not significant.

Keywords: Synthesis, antioxidant activity, pyrrole-benzimidazole, molecular docking, lipid peroxidation

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