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

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

Volume: 15 Issue: 1

Author(s): Vaishali M. Patil*, Neeraj Masand, Gurukumar K. R, Maksim Chudayeu, Satya Prakash Gupta, Subeer Samanta and Neerja Kaushik-Basu

Affiliation:

• Department of Medicinal Chemistry, Kharvel Subharti College of Pharmacy, Swami Vivekanand Subharti University, Subhartipuram, Meerut-250 004 Uttar Pradesh,India

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

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).

Cite this article as:

Patil M. Vaishali*, Masand Neeraj, R K. Gurukumar, Chudayeu Maksim, Gupta Prakash Satya, Samanta Subeer and Kaushik-Basu Neerja, QSAR and Molecular Docking Directed Synthesis and Preliminary Evaluation of Novel Non-Nucleoside HCV NS5B Polymerase Inhibitors, Anti-Infective Agents 2017; 15 (1) . https://dx.doi.org/10.2174/2211352514666161125124846