Design, Synthesis and Molecular Docking Studies of Novel Isoxazole Analogs as HIV-1 and TB Inhibitors

Abstract

HIV is a major threat to public health care systems since the virus can mutate rapidly and develop drug-resistant variants. Chemotherapy is more complicated when accompanied by opportunistic infections like TB. Toward this objective, a series of benzimidazolyl isoxazoles were synthesized and molecular docking studies were performed using PyRx virtual screening tool in the active site of two different proteins namely HIV-1 reverse transcriptase (PDB code 1RT2) and Mycobacterium tuberculosis-CYP450 (PDB code 1EA1) to study the binding mode of these analogs. The hydrophobicity and ADME properties were found to be critical for activity. The results reveal that all the compounds can be used orally as good drug candidates and the docking scores were comparable to the standard compounds. compound C1 was found as the highest active against both the proteins.