In a word, we identified that two hydrogen bond acceptors
and an aromatic ring were essential anchoring points in the primary phosphate-binding pocket.
(4) Presence of either hydrogen bond acceptors
or donors seems to be an important structural aspect.
HB acceptor: Hydrogen bond acceptor
field contribution fraction.
At position 3, carbonyl or carboxyl groups as hydrogen bond acceptor
are disfavored, because theyform the N1-N1: 8 variable with negative impact.
The results demonstrate that one hydrogen bond acceptor
lipid (HBATh) and two ring aromatic (RA) and one hydrophobic (HY) features contribute significantly towards the antagonist activity.
Geometric descriptors include cube root of gravitational index, SAAA (surface area of hydrogen bond acceptor
atoms/number of hydrogen bond acceptor
atoms), and normalized 2D projection on YZ plane.
Previous studies have used single-crystal x-ray diffraction to explore the use of bis- and trisphenols in crystal engineering and the interaction of this type of phenol, acting as a hydrogen bond donor, with hexamethylenetetramine, (C[H.sub.2])[.sub.6][N.sub.4] (HMTA), as a hydrogen bond acceptor
The most obvious explanation is the lack of hydrogen bond acceptor
capability at this site in 7 and 8 and the weaker and more conformationally constrained H-bond acceptor capability of chlorine in derivative 9.
MW: Molecular weight, log P: The logarithm of octanol/water partition coefficient, TPSA: Topological polar surface area, nrotb: Number of rotatable bonds, HBA: Number of hydrogen bond acceptors
, HBD: Number of hydrogen bond donors