Journal of Theoretical & Computational Science
Open Access
ISSN: 2376-130X
ISSN: 2376-130X
Research Center for Modeling and Simulation (RCMS), National University of Sciences and Technology, Islamabad, Pakistan
Research Article
A Comprehensive Theoretical Model for the Hydrolysis Reactions of Phosphate Containing Compounds
Author(s): Hammad Ali Hassan*, Sadaf Rani, Farooq Ahmad Kiani, Stefen Fischer, Sohaib Aslam and Abeera Sikandar
Hydrolysis of phosphate containing compounds is the key chemical reaction in biology that requires the breaking
of O–H bond of water and P–O bond of the substrate. Latest computations reveal two proton transfer modes from
the attacking water to the phosphate containing substrate during hydrolysis, i.e., a) direct proton transfer, and b)
proton relay via a mediating base. We point out that the hydrolysis mechanisms can be classified based on the
sequence in which O–H and P–O bonds break, the strength of the leaving nucleophile, and the modes of proton
transfer. This results into a scheme that can be used to understand two specialized catalytic strategies utilized by the
enzymes to hydrolyze the P–O–X (X=P, C) linkages: 1) Enzymes lower the nucleophile strength of the leaving group
to facilitate the breaking of the scissi.. View More»
DOI:
10.35248/2376-130X.23.09.179