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QSAR and Molecular Docking Directed Synthesis and Preliminary Evaluation of Novel Non-Nucleoside HCV NS5B Polymerase Inhibitors

[ Vol. 15 , Issue. 1 ]

Author(s):

Vaishali M. Patil, Neeraj Masand, Gurukumar K. R, Maksim Chudayeu, Satya Prakash Gupta, Subeer Samanta and Neerja Kaushik-Basu   Pages 52 - 56 ( 5 )

Abstract:


In HCV genome, the NS5B RNA-dependent RNA polymerase (RdRp) plays central role in the replication. It is the most preferred target for design and screening of small molecule HCV inhibitors. From in house compound library screening using NS5B polymerase enzymatic assay, we identified some benzimidazole derivatives. The activities were predicted using the QSAR generated models. Along with QSAR predictions, molecular docking studies help to study binding of these series of compounds at allosteric pocket (AP-1).

Keywords:

Benzimidazole derivatives, anti-HCV agents, NS5B polymerase inhibitors, molecular docking.

Affiliation:

Department of Medicinal Chemistry, Kharvel Subharti College of Pharmacy, Swami Vivekanand Subharti University, Subhartipuram, Meerut-250 004 Uttar Pradesh, Department of Pharmacy, Lala Lajpat Rai Memorial Medical College, Meerut-250 001 Uttar Pradesh, Department of Biochemistry and Molecular Biology, UMDNJ-New Jersey Medical School, 185 South Orange Avenue, Newark, NJ 07103, Department of Biochemistry and Molecular Biology, UMDNJ-New Jersey Medical School, 185 South Orange Avenue, Newark, NJ 07103, Department of Applied Sciences, National Institute of Technical Teachers` Training and Research, Bhopal, Madhya Pradesh, Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi -835 215 (Jharkhand), Department of Biochemistry and Molecular Biology, UMDNJ-New Jersey Medical School, 185 South Orange Avenue, Newark, NJ 07103

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