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Bioinformation. 2019 Mar 31;15(4):240-245. doi: 10.6026/97320630015240. eCollection 2019.

Screening of caspase-3 inhibitors from natural molecule database using e-pharmacophore and docking studies.

Author information

1
Department of Biochemistry, Acharya Nagarjuna University, Guntur, Andhra Pradesh, India.
2
Department of Biotechnology, K L E F,Green Fields, Vaddeswaram, Guntur Dist, India.

Abstract

Caspase a protease family member, have a vital role in cell death and inflammation process. Caspase-3, an effector caspase controls the regulation of apoptosis and has an anti apoptotic function. The mechanical significance of restoring apoptosis signaling to selectively target malignant cells is utilized to develop strong therapeutic strategies by the caspase family of mortality - induction molecules. Caspase-3 has currently no clear role in treatment for tumor progression and tumor sensitivity. The present study was aimed to screen caspase for potential inhibitors using computer aided docking methodologies. For this, zinc natural molecule database molecules were screened using e-pharmacophore and ADME protocols along with docking studies. Docking analysis selected two molecules, namely ZINC13341044 and ZINC13507846 with G-scores -5.27 and -6.19 respectively. These two potential hits are predicted as caspase inhibitors based on the results and can be further processed for in vitro validation.

KEYWORDS:

Caspase 3; Docking studies; MM-GBSA; Screening

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