医薬品設計: オープンアクセス
オープンアクセス

概要

Repurposing Antimicrobial and Antifungal Agents as Potential BRAF Inhibitors

Manvi Kalia*, L Parmar, S Pathak, P Patwa, Z Shaikh, O Ghadge

Objectives: To identify and select some of the existing molecules, with different therapeutic indications, as potential B-RAF inhibitors from literature. To explore and identify the appropriate B-RAF enzyme from the Protein Data Bank to carry out the molecular docking study on the selected molecules. To carry out the molecular docking studies on the selected molecules using molecular docking software AutoDock 4.2.2.

Methods: Molecular docking studies were conducted using AutoDock 4.2.2 version software. Antimicrobial agents [pyrazine-2-carboxylic acid derivatives (D1-D10)] and antifungal agents [albendazole derivatives (A1-A22)] were repurposed as BRAF inhibitors.

Results: Amongst the pyrazine-2-carboxylic derivatives compound D3 showed good results while amongst albendazole derivatives compound A12 showed promising results.

Conclusion: In silico drug designing was used to study pyrazene-2-carboxylic acid derivatives (D1-D10) and Benzimidazole (Albendazole) derivatives (A1-A22) as BRAF inhibitors. The online software named AutoDock version 4.2.2 was used to study molecular docking.