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



Sasidhar Reddy Eda1, Ganesh Kumar Veeramachaneni2, Jayakumar Singh Bondili2, Rajeswari Jinka1*



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



Rajeswari Jinka E-mail:; Phone: 0863 234 6115; *Corresponding author


Article Type

Research Article



Received February 22, 2018; Accepted March 16, 2018; Published March 31, 2019



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 as caspase inhibitors based on the analysis is recommended for further in vitro validation.



Caspase 3, Screening, Docking studies, MM-GBSA



Reddy Eda et al. Bioinformation 15(4): 240-245 (2019)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.