Insight into the structural requirement for Anticancer Activity: Pharmacophore Generation and 3D QSAR Analysis  | Zendy

Pritam N. Dube | Zendy; Santosh N. Mokale | Zendy; Vivekanand A. Chatpalliwar | Zendy

Open Access

<strong>Insight into the structural requirement for Anticancer Activity: Pharmacophore Generation and 3D QSAR Analysis </strong>

Author(s) -

Pritam N. Dube,

Santosh N. Mokale,

Vivekanand A. Chatpalliwar

Publication year - 2015

Publication title -

proceedings of the 14th international electronic conference on synthetic organic chemistry

Language(s) - English

Resource type - Conference proceedings

DOI - 10.3390/ecsoc-19-e004

Subject(s) - pharmacophore , quantitative structure–activity relationship , chemistry , kinase , protein kinase a , stereochemistry , computational biology , biochemistry , biology

Transforming growth factor β receptor-associated kinase 1 (TAK1) or mitogen activated-protein kinase kinase kinase 7 (MAP3K7) is a serine/threonine kinase which forms a key part of canonical immune and inflammatory signaling pathways. A 5-point pharmacophore model was developed and the generated pharmacophore model was used to derive a predictive atom-based 3D quantitative structure–activity relationship analysis (3D-QSAR) model for the studied dataset. The obtained 3D-QSAR model has an excellent correlation coefficient value (r 2 = 0.97) along with good statistical significance as shown by high Fisher ratio (F = 266.8). The QSAR model suggests that electron-withdrawing character, hydrogen bond-donating groups, hydrophobic and negative ionic groups positively contribute to the TAK1 inhibition. Keyword: TAK1 inhibitors, anticancer, pharmacophore, 3D QSAR

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