《Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV》 was published in Computational Biology and Chemistry in 2020. These research results belong to Srivastava, Ritika; Gupta, Sunil K.; Naaz, Farha; Sen Gupta, Parth Sarthi; Yadav, Madhu; Singh, Vishal Kumar; Singh, Anuradha; Rana, Malay Kumar; Gupta, Satish Kumar; Schols, Dominique; Singh, Ramendra K.. Related Products of 4857-06-1 The article mentions the following:
A series of alkylated benzimidazole derivatives I [R1 = H, Br, NO2; R2 = H, Br, NO2; R3 = (CH2)2OH, (CH2)3OH] was synthesized and screened for their anti-HIV, anti-YFV, and broad-spectrum antiviral properties. The physicochem. parameters and drug-like properties of the compounds were assessed first, and then docking studies and MD simulations on HIV-RT allosteric sites were conducted to find the possible mode of their action. DFT anal. was also performed to confirm the nature of the hydrogen bonding interaction of active compounds The in silico studies indicated that the mols. behaved like possible NNRTIs. The nature – polar or non-polar and position of the substituent present at fifth, sixth, and N-1 positions of the benzimidazole moiety played an important role in determining the antiviral properties of the compounds Among the various compounds, I (R1 = R2 = Br; R3 = (CH2)2OH) showed anti-HIV activity with an appreciably low IC50 value as 0.386 x 10-5μM. Similarly, compound I (R1 = NO2; R2 = H; R3 = (CH2)3OH), showed excellent inhibitory property against the yellow fever virus (YFV) with EC50 value as 0.7824 x 10-2μM. In the experiment, the researchers used many compounds, for example, 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Related Products of 4857-06-1)
2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1) binds to monoclonal antibodies, inhibiting their binding to their corresponding antigens. This activity may be due to its ability to bind covalently with amino groups on proteins and other molecules.Related Products of 4857-06-1
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem