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Title

Combined e-pharmacophore based screening and docking of PI3 kinase with potential inhibitors from a database of natural compounds

 

Authors

Sasidhar Reddy Eda & Rajeswari Jinka*

 

Affiliation

Department of Biochemistry, Acharya Nagarjuna University, Guntur, Andhra Pradesh, India

 

Email

Rajeswari Jinka Phone: +91 863 234 6115; Email: jinkarajeswari@gmail.com; Corresponding author

 

Article Type

Research Article

 

Date

Received September 19, 2019; Revised October 15, 2019; Accepted October 19, 2019; Published October 20, 2019

 

Abstract

Phospho inositide 3-kinase (PI3 K) is a promising target for the design of anticancer drugs and is of significant concern in developing selective isoforms as inhibitors for cancer treatments. The results obtained from the computational analysis were selected based on Glide score and drug binding interaction features. Molecular docking studies and prime MM-GBSA energy calculations showed STOCK1N-77648 with optimal binding features for further consideration. The hydrogen bonding patterns between the top three molecules STOCK1N-91335, STOCK1N-70036 and STOCK1N-77648 and the target protein based on G-scores is reported. The STOCK1N-77648 ligand molecule has protein residue interactions similar to that of interactions with the known inhibitor copanlisib. These data illustrates selectivity of the small molecular PI3 K inhibitors through screening and molecular docking for further in vitro and in vivo consideration.

 

Keywords

PI3-kinase, screening, docking studies, MM-GBSA

 

Citation

Sasidhar Reddy Eda & Jinka, Bioinformation 15(10): 709-715 (2019) 

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

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.