Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein

Abstract Background 2,3-Dihydrobenzofurans (DHB) have proposed as advantages structures, and used chemical entresol to design small compound libraries. The present study illustrates explore 2,3-dihydrobenzofurans(DHB) in comparison selected some derivatives drugs by using molecular docking dynamics, well ADMET studies. online database “Molinspiration server” was detect the physicochemical pharmacokinetics drug likeness score of DHB drugs. For estimation docking, six pathogens, such Aspergillus nige r (PDB id: 1kum), Candida albicans (3dra), Escherichia coli (6og7), Salmonella typhi (4k6l), Influenza (1ru7), Hepatitis C (4tyd), were chosen due close biological Results From Molinspiration server has showed that did not violate “Lipinski five rule” drugs, leading for exhibited potential interaction active residue. binding affinity DHB2 (?7.00 kcal/mol) against 3dra higher than DHB8 (?6.40 (5.70 compounds. results show compounds mentioned this are equally effective fungi, viruses, bacteria. However, DHB2, DHB3, 8 can work almost given pathogens which derived from auto dock vina terms around 6.00 kcal/mol, Fire Dock values about 38.0 42.0 kcal/mol. To dynamic nature interaction, 50 ns dynamics (MD) simulation performed on protein-DHB complexes. Thus, greater interact further fungi. Conclusion Finding play an role a any system. This recommends researchers synthesize these DHBs evaluation its activity. Graphical abstract