PHARMACOPHORE BASED VIRTUAL SCREENING APPROACH TO IDENTIFY SELECTIVE PDE4B INHIBITORS

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GAURAV ANAND; GAUTAM VERTIKA

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Journal Paper

Paper Information

Journal: Iranian Journal of Pharmaceutical Research Year:2017 | Volume:16 | Issue:3 Page(s): 910-923

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Title

PHARMACOPHORE BASED VIRTUAL SCREENING APPROACH TO IDENTIFY SELECTIVE PDE4B INHIBITORS

Author(s)

GAURAV ANAND | GAUTAM VERTIKA | Issue Writer Certificate

Keywords

PHOSPHODIESTERASE 4

PHARMACOPHORE

HYPOGEN

VIRTUAL SCREENING

ZINC DATABASE

DOCKING

Abstract

PHOSPHODIESTERASE 4 (PDE4) has been established as a promising target in asthma and chronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known to reduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. This makes the development of PDE4B subtype selective inhibitors a desirable research goal. To achieve this goal, ligand based PHARMACOPHORE modeling approach is employed. Separate PHARMACOPHORE hypotheses for PDE4B and PDE4D inhibitors were generated using HYPOGEN algorithm and 106 PDE4 inhibitors from literature having thiopyrano [3, 2-d] Pyrimidines, 2-arylpyrimidines, and triazines skeleton. Suitable training and test sets were created using the molecules as per the guidelines available for HYPOGEN program. Training set was used for hypothesis development while test set was used for validation purpose. Fisher validation was also used to test the significance of the developed hypothesis. The validated PHARMACOPHORE hypotheses for PDE4B and PDE4D inhibitors were used in sequential VIRTUAL SCREENING of ZINC DATABASE of drug like molecules to identify selective PDE4B inhibitors. The hits were screened for their estimated activity and fit value. The top hit was subjected to DOCKING into the active sites of PDE4B and PDE4D to confirm its selectivity for PDE4B. The hits are proposed to be evaluated further using in-vitro assays.

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APA: Copy

GAURAV, ANAND, & GAUTAM, VERTIKA. (2017). PHARMACOPHORE BASED VIRTUAL SCREENING APPROACH TO IDENTIFY SELECTIVE PDE4B INHIBITORS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 16(3), 910-923. SID. https://sid.ir/paper/288984/en

Vancouver: Copy

GAURAV ANAND, GAUTAM VERTIKA. PHARMACOPHORE BASED VIRTUAL SCREENING APPROACH TO IDENTIFY SELECTIVE PDE4B INHIBITORS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2017;16(3):910-923. Available from: https://sid.ir/paper/288984/en

IEEE: Copy

ANAND GAURAV, and VERTIKA GAUTAM, “PHARMACOPHORE BASED VIRTUAL SCREENING APPROACH TO IDENTIFY SELECTIVE PDE4B INHIBITORS,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 16, no. 3, pp. 910–923, 2017, [Online]. Available: https://sid.ir/paper/288984/en

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