Designing of New Benzotriazole Analogs using Molecular Docking Studies Against Receptor 1EA1.Pdb & 1IYL.Pdb for Treatment of Fungal Infection
Infectious diseases raise consciousness of our global liability and the aptitude of mankind to prepare medicinally significant molecules during the past century has lead to decrease in the mortality rate from numerous infectious diseases. Benzotriazole derivatives have showed activities like antibacterial, antifungal, antiviral, antiprotozoal and anthelmentic action. These investigations propose the option of emerging a lead compound of benzotriazole having a potential antifungal activity. Molecular docking simulation based virtual screening with ligand library having benzotriazole derivatives have been performed to identify possible lead molecules to inhibit 1EA1.pdb & 1IYL.pdb receptor for treatment of fungal infection. Further the docked conformation of ligand should be perfectly overlayed with the crystal structure of the downloaded protein. This testing is completed successful and the docked confirmation of the fluconazole is perfectly superimposed with reference structure of fluconazole used by the Autodock docking algorithm.
2. Almatarneh MH, Altarawneh M, Poirier RA, Saraireh IA, A high level Ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine, J. Comp. Sci, 2014, 5, 568-575.
3. Johnson DR, Lovas FJ, Microwave detection of the molecular transient methyleneimine, Chem. Phys. Lett., 1972, 15, 65â€“68.
4. Hamada Y, Hashiguchi K, Tsuboi M, Koga Y, Kondo SJ, Pyrolysis of amines: infrared spectrum of methyleneimine, J. Mol. Spectrosc., 1984, 20,70-80.
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