Molecular Docking Studies of selected Heterocyclic derivatives as Potential BRAF Inhibitors using MOE

To identify and evaluate existing therapeutic molecules as potential BRAF inhibitors through literature review. To select an appropriate BRAF protein structure from the Protein Data Bank for molecular docking analysis of these compounds. To perform docking studies using MOE software, and to utilize SwissADME for prediction of pharmacokinetics, drug-likeness, and physicochemical features of the molecules.

Docking simulations were carried out with MOE software. The repurposed molecules included antitubercular agents [pyrazine-1,2,3-triazole derivatives (PY1–PY15) and pyridinyl-thio-oxadiazolyl-triazoles (PT1–PT11)], antimicrobial agents [pyrazole derivatives (PZ1–PZ24)], and anti-inflammatory agents [anilinoquinazolines (AQ1–AQ13) and pyrazole-4-carbaldehydes (PD1–PD5)].

Among the anilinoquinazoline derivatives, compound AQ13 exhibited the highest binding affinity. Within the pyrazine-1,2,3-triazole and pyrazole classes, PT10 and PZ17 demonstrated strong activity, respectively.

In silico studies were performed on pyrazine-1,2,3-triazoles (PY1–PY15), pyridinyl-thio-oxadiazolyl-triazoles (PT1–PT11), pyrazoles (PZ1–PZ24), anilinoquinazolines (AQ1–AQ13), and pyrazole-4-carbaldehydes (PD1–PD5) as potential BRAF inhibitors using MOE and SwissADME. AQ13 emerged as the most promising inhibitor, suggesting that further synthesis and biological evaluation of this compound could be pursued in future studies