Theoretical exploration on structures,bonding aspects and molecular docking ofα-aminophosphonate ligated coppercomplexes against SARS-CoV-2 proteases
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Date
2022
Journal Title
Journal ISSN
Volume Title
Publisher
Frontiers in Pharmacology
Abstract
Recent years have witnessed a growing interest in the biological activity of metal
complexes of α-aminophosphonates. Here for the first time, a detailed DFT
study on five α-aminophosphonate ligated mononuclear/dinuclear CuII
complexes is reported using the dispersion corrected density functional
(B3LYP-D2) method. The electronic structures spin densities, FMO analysis,
energetic description of spin states, and theoretical reactivity behaviour using
molecular electrostatic potential (MEP) maps of all five species are reported. All
possible spin states of the dinuclear species were computed and their ground
state S values were determined along with the computation of their magnetic
coupling constants. NBO analysis was also performed to provide details on
stabilization energies. A molecular docking study was performed for the five
complexes against two SARS-CoV-2 coronavirus protein targets (PDB ID:
6LU7 and 7T9K). The docking results indicated that the mononuclear species
had a higher binding affinity for the targets compared to the dinuclear species.
Among the species investigated, species I showed the highest binding affinity
with the SARS-CoV-2 Omicron protease. NPA charge analysis showed that the
heteroatoms of model species III had a more nucleophilic nature. A
comparative study was performed to observe any variations and/or
correlations in properties among all species.
Description
Keywords
DFT, molecular docking, NBO, MEP map, copper species