In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach

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dc.contributor.author Manhas, Anu
dc.contributor.author Lone, Mohsin Y.
dc.contributor.author Jha, Prakash C.
dc.date.accessioned 2019-06-19T11:12:56Z
dc.date.available 2019-06-19T11:12:56Z
dc.date.issued 2019-05
dc.identifier.citation Manhas, Anu; Lone, Mohsin Y. and Jha, Prakash C., "In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach", Molecular Diversity, DOI: 10.1007/s11030-018-9885-5, vol. 23, no. 2, pp. 453-470, May 2019. en_US
dc.identifier.uri https://doi.org/10.1007/s11030-018-9885-5
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/4522
dc.description.abstract Drug resistance has made malaria an untreatable disease and therefore intensified the need for the development of new drugs and the identification of potential drug targets. In this pursuit, in silico efforts made in the past have not shown significant responses. Therefore, in the present work, the multicomplex-based pharmacophore modeling approach was employed to construct the pharmacophores of the 16 selected�Plasmodium falciparum�(Pf) targets. All the constructed hypotheses (153) were screened against a focused dataset made up of experimental actives of the chosen targets (3705 inhibitors). The rationale was to check the affinity of the inhibitors for the off-targets. Subsequently, the constructed hypotheses from each target were pooled based on the feature types and the pooled-hypotheses were then clustered to offer an insight about the pharmacophore similarity. Tanimoto similarity index was also calculated to look for the similarity among the inhibitors belonging to different�Pf�targets. Overall, the work was accomplished to bid healthier perceptive of the pharmacophore-based virtual screening and abet in providing guiding principles for the construction of stringent pharmacophores that can be employed for the screening.
dc.description.statementofresponsibility by Anu Manhas, Mohsin Y. Lone and Jha, Prakash C.
dc.format.extent vol. 23, no. 2, pp. 453-470
dc.language.iso en en_US
dc.publisher Springer en_US
dc.subject Multicomplex-based pharmacophore en_US
dc.subject Enzymatic proteome en_US
dc.subject Clustering en_US
dc.subject Tanimoto similarity en_US
dc.subject Virtual screening en_US
dc.title In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach en_US
dc.type Article en_US
dc.relation.journal Molecular Diversity


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