Molecular Docking Studies On Antiviral Activity Of Pyrimidine Contain Novel Indole-2-One Derivatives.

[摘要] Molecular docking has become a reliable virtual screening method in the search for compoundsthat have activity against specific receptors. The current study incorporates the use of Insilco molecularmodeling tool Autodock Vina. The three-dimensional structure of Pokeweed Antiviral Protein (PDB ID: 1J1S)was downloaded, the two-dimensional structures of 12 compounds were generated, cleaned and performed3D optimization then saved in the MDL Molfile format and converted to a PDBQT file format. Moleculardocking of pyrimidine contain indole-2-one derivatives against Pokeweed Antiviral Protein (PDB ID: 1J1S),Among the docked ligands, compound 1i, 1e, 1f, 1h & 1g reported lowest binding energy between -8.7 to -8Kcal/mol. Binding energy of all the compounds ranged from -8.7 to -7.6 Kcal/mol. Compounds 1d & 1ipossess three hydrogen bonds each with TYR: 122, ARG: 178 & VAL: 73 amino acids and possess goodantiviral activity.

[学科分类] 工程和技术（综合）

[关键词] molecular docking;antiviral activity;Pokeweed Antiviral Protein (PDB ID: 1J1S);pyrimidine contain indole-2-one derivatives.