Author(s):
Geetesh Poojari, Rasika Vare, Kashish Malusare, Asmita Dhane, Ojaswi P. Ghadge
Email(s):
geeteshpoojari2612@gmail.com
DOI:
10.52711/0974-4150.2025.00057 
Address:
Geetesh Poojari1, Rasika Vare1, Kashish Malusare1, Asmita Dhane1, Ojaswi P. Ghadge2
1Students of Bachelor of Pharmacy, Saraswathi Vidya Bhavans College of Pharmacy, Mumbai University, Sonarpada, Dombivli (E) – 421201, Maharashtra, India.
2Department of Pharmaceutical Chemistry, HOD and Associate Professor, Saraswathi Vidya Bhavans College of Pharmacy, Dombivli(E) – 421201, Maharashtra, India.
*Corresponding Author
Published In:
Volume - 18,
Issue - 6,
Year - 2025
ABSTRACT:
Objectives: 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. Methods: 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)]. Results: 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. Conclusion: 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
Cite this article:
Geetesh Poojari, Rasika Vare, Kashish Malusare, Asmita Dhane, Ojaswi P. Ghadge. Molecular Docking Studies of selected Heterocyclic derivatives as Potential BRAF Inhibitors using MOE. Asian Journal of Research in Chemistry. 2025; 18(6):371-7. doi: 10.52711/0974-4150.2025.00057
Cite(Electronic):
Geetesh Poojari, Rasika Vare, Kashish Malusare, Asmita Dhane, Ojaswi P. Ghadge. Molecular Docking Studies of selected Heterocyclic derivatives as Potential BRAF Inhibitors using MOE. Asian Journal of Research in Chemistry. 2025; 18(6):371-7. doi: 10.52711/0974-4150.2025.00057 Available on: https://ajrconline.org/AbstractView.aspx?PID=2025-18-6-2
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