A Computational Approach of Benzimidazole Containing Pyrazoline-5-one Derivatives as Targeted Antifungal Activity
Ramaraj Sivakumar, Ramachandran Vasanthakumari Pradeepchandran, Korlakunta Narasimha Jayaveera, Vijaianand Rajarathnam, Palani Kumarnallasivan · 2010
14α-demethylase enzyme is a primary target in treatment of fungal infections in organisms ranging from humans to plants, and development of more potent and selective 14α-demethylase inhibitors is an important biological objective. Molecular docking is routinely used for understanding drug-receptor interaction in modern drug design. Here we described the docking of benzimidazole containing pyrazoline-5-one derivatives as inhibitors of 14α-demethylase. The inhibitory activities against 14α-demethylase were investigated by molecular docking using the HEX docking software. These compounds docked into the active site of receptor (PDB code, 1E9X) using Hex docking tools software which showed good affinity for the enzyme when compared with the binging energies of standard drugs such as clotrimazole (-24.05) and griseofulvin (-36.57). Among all the designed compounds, the compound 7 shows more binding energy values (-59.85). Further we planned to synthesis these benzimidazole derivatives and screen for in-vitro anti fungal effect on different fungal organisms.