In Silico Identification and Evaluation of Leads for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease Using Complex Based Pharmacophore Mapping and Virtual Screening

Abdul Wadood; Muhammad Riaz; Reaz Uddin; Zaheer ul-Haq

doi:10.1371/journal.pone.0089109

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Open Access

Peer-reviewed

Research Article

In Silico Identification and Evaluation of Leads for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease Using Complex Based Pharmacophore Mapping and Virtual Screening

Abdul Wadood ,

* E-mail: awadood2001@yahoo.com

Affiliation Computational Medicinal Chemistry Laboratory, Department of Biochemistry Abdul Wali Khan University Mardan, Mardan, Khyber Pakhthunkhwa, Pakistan
⨯
Muhammad Riaz,

Affiliation Computational Medicinal Chemistry Laboratory, Department of Biochemistry Abdul Wali Khan University Mardan, Mardan, Khyber Pakhthunkhwa, Pakistan
⨯
Reaz Uddin,

Affiliation Dr. Panjwani Center for Molecular Medicine and Drug Research, University of Karachi, Karach, Sindh, Pakistan
⨯
Zaheer ul-Haq

Affiliation Dr. Panjwani Center for Molecular Medicine and Drug Research, University of Karachi, Karach, Sindh, Pakistan
⨯

In Silico Identification and Evaluation of Leads for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease Using Complex Based Pharmacophore Mapping and Virtual Screening

Abdul Wadood,
Muhammad Riaz,
Reaz Uddin,
Zaheer ul-Haq

Published: February 13, 2014
https://doi.org/10.1371/journal.pone.0089109

About the Authors

Abdul Wadood

* E-mail: awadood2001@yahoo.com

Affiliation Computational Medicinal Chemistry Laboratory, Department of Biochemistry Abdul Wali Khan University Mardan, Mardan, Khyber Pakhthunkhwa, Pakistan

Muhammad Riaz

Affiliation Computational Medicinal Chemistry Laboratory, Department of Biochemistry Abdul Wali Khan University Mardan, Mardan, Khyber Pakhthunkhwa, Pakistan

Reaz Uddin

Affiliation Dr. Panjwani Center for Molecular Medicine and Drug Research, University of Karachi, Karach, Sindh, Pakistan

Zaheer ul-Haq

Affiliation Dr. Panjwani Center for Molecular Medicine and Drug Research, University of Karachi, Karach, Sindh, Pakistan

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: AW ZU. Performed the experiments: MR RU. Analyzed the data: AW. Contributed reagents/materials/analysis tools: AW. Wrote the paper: MR AW RU.

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Proteases
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Drug interactions
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Helicases
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Hydrogen bonding
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Protein interactions
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Hepatitis C virus
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Oxygen
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Protease inhibitor therapy
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