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Does the presence of water clusters induce the binding affinity of CK2 halogen ligands?: A quantum chemical perspective study
Author(s) -
Deepa Palanisamy,
Vijaya Pandiyan B.,
Kolandaivel Ponmalai
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25644
Subject(s) - ligand (biochemistry) , molecule , chemistry , hydrogen bond , chemical physics , binding energy , computational chemistry , ligand efficiency , atoms in molecules , water cluster , natural bond orbital , interaction energy , crystallography , density functional theory , physics , atomic physics , organic chemistry , biochemistry , receptor
Protein–ligand interaction is the key factor in modeling of drugs and water molecules act as a bridge in linking protein and ligand, which was clearly depicted by Deepa ( Cryst. Growth Des . 2017 , 17 , 1299). This work is intended toward the significance of water cluster in the midst of ligand binding. Further the idea was accounted to have in‐depth analysis of the individual water molecules that interact with each part of the ligand, since in reality only very few crystal water molecules bind with the CK2 ligands. Further, bulk solvent effects have been modeled using Tomasi's polarized continuum model at M06‐2X/def2‐QZVP levels of theory has increased the stability of the complexes. The strength of individual water molecules and their binding nature with ligand will be depicted in detail by interaction energy and two body interaction energy calculations at M06‐2X/def2‐QZVP level of theory. The impact of noncovalent interactions (Hydrogen, σ‐hole and Π‐hole bonding) in bridging between water cluster cavity and ligand were deeply analysed using structural properties (bond distance and bond angle), 2DNCI plot, AIM and NBO analyses. The HOMO, LUMO energy values are discussed in detail for both monomer (ligand) and complexes (ligand with water clusters). It is expected that this study paves a novel path for the scientific community in modeling drugs with the clear understanding of the impact of water molecules on ligand.