Abstract
Soluble epoxide hydrolase (sEH) is an enzyme and is encoded by the gene EPHX2 in human beings. Indeed, by inhibiting the biotransformation of these epoxide(s) via arresting the action of the mammalian sEH one can develop a promising antihypertensive drug(s). The present work was emphasized the possible binding mode of fifteen fluorobenzimidazole (4a-4o) derivatives as soluble epoxide hydrolase (sEH) inhibitors. The X-ray crystal structure of human sEH in complex with the inhibitor 6NJ [(3-(2-phenylethyl)-1H-indazole] has been utilized to select the specific active site of protein data bank (PDB) ID: 5AKY with resolution: 2.18 Å for the docking study.The energy conformer of trans-4-[4-(3-adamantan-1-yl-ureido)-cyclohexyloxy]-benzoic acid (tAUCB) was docked using the prepared grid towards validation of the generated grid and docking protocol. The best results obtained by the ligands 4f, 4g and 4m with a dock score -9.94, -9.75, and -11.56, respectively. Among all the ligands, 4m exhibited considerable “drug-like” characteristics with the highest G score and possess acceptable in-silico pharmacokinetic by obeying Lipinski rule of five. In conclusion, compound 4m might be used as a lead molecule in the antihypertensive drug discovery.
Highlights
The science of medicinal chemistry is concerned with the discovery and creation of new therapeutic moiety, as well as their development into a dosage form
Molecular docking studies were performed on the selected fluorobenzimidazole derivativesto get a detail knowledge about their binding preferences at the active site of the protein 5AKY
The Glide-XP docking mode parameters were capable of providing repeatable in silico binding mode for soluble epoxide hydrolase (sEH) inhibitors
Summary
The science of medicinal chemistry is concerned with the discovery and creation of new therapeutic moiety, as well as their development into a dosage form. Drugs are compounds that are used to diagnose, treat, alleviate, or prevent disease[1]. A lead chemical is a pharmacologically active molecule that serves as a starting point for drug development[2]. Medicinal chemistry may entail the isolation of chemicals from nature or the creation of novel molecules, as well as the study of the link between the structure of natural and synthesized compounds and their biological activities[1]. The discovery, design, and development of a new medicine is a difficult and expensive process. There are several drugs under development but only a few pass the clinical trials. According to the current data, Pharmaceutical and Biosciences Journal || A Peer Review Journal ||
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