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Bioinformation. 2019 Oct 20;15(10):709-715. doi: 10.6026/97320630015709. eCollection 2019.

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

Author information

1
Department of Biochemistry, Acharya Nagarjuna University, Guntur, Andhra Pradesh, India.

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:

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

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