Synthesis, crystal structure and biological evaluation of new phosphoramide derivatives as urease inhibitors using docking, QSAR and kinetic studies.

  title={Synthesis, crystal structure and biological evaluation of new phosphoramide derivatives as urease inhibitors using docking, QSAR and kinetic studies.},
  author={Khodayar Gholivand and Mahsa Pooyan and Fahimeh Mohammadpanah and Foroogh Pirastefar and Peter C. Junk and Jun Wang and Ali Asghar Ebrahimi Valmoozi and Ahmad Mani-Varnosfaderani},
  journal={Bioorganic chemistry},
Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids.
Docking results showed that bisphosphonic acids had lower binding energy and higher inhibition compared with tetraph phosphonic acids due to the type of their topology and the ability of their hydrogen to interact with the catalytic triad (the main active site of the enzyme).
Synthesis, Biological Evaluation and Molecular Docking of Deferasirox and Substituted 1,2,4‐Triazole Derivatives as Novel Potent Urease Inhibitors: Proposing Repositioning Candidate
The overall results of urease inhibition have shown that these target compounds can be further optimized and developed as a lead skeleton for the discovery of novel ure enzyme inhibitors.
Urease inhibition and DPPH radical scavenging potential of phytoconstituent from Alstonia scholaris and molecular docking interactions of bioactive luteolin with target proteins.
A polyphenolic flavone Luteolin (3',4',5,7-tetrahydroxyflavone) is found in various plants and is traditionally used in Chinese medicine. It is obtained from Alstonia scholaris (L.) R.Br Flower
Thermodynamic and Electrochemical Studies of Aniline and Phenylhydrazine and Their Derivatives Substituted POCl3-Based Compounds as Corrosion Inhibitor for Mild Steel in Hydrochloric Acid Solution
The achievement of high corrosion inhibition performances by manipulating the molecular structure of organic substances has gained much attention in recent years. In this paper, POCl3 was synthesized
Synthesis, structural characterization and cytotoxicity of a new proton transfer compound based on 2,4-diamino-1,3,5-triazine: an experimental and computational study
A water-soluble proton transfer compound was synthesized and characterized. Non-covalent interactions were studied by X-ray crystallography and DFT calculations. Anticancer activities were


Design, synthesis, and biological evaluation of phosphoramide derivatives as urease inhibitors.
A structural model for new potential inhibitors has been defined based on the activity results and the conclusions of the molecular modeling study on phosphoramide derivatives as urease inhibitors.
Structural characteristics of phosphoramide derivatives as urease inhibitors. Requirements for activity.
The structure-activity relationships of a series of phosphoramide derivatives for which the activity as urease inhibitors in both in vitro and in vivo assays is known are studied to propose a union mode to the active site of the enzyme for these compounds.
Synthesis and crystal structure of new temephos analogues as cholinesterase inhibitor: molecular docking, QSAR study, and hydrogen bonding analysis of solid state.
A series of temephos (Tem) derivatives were synthesized and characterized by 31P, 13C, and 1H NMR and FT-IR spectral techniques and it was clarified that the net charges of nitrogen and phosphorus atoms contribute important electronic function in the inhibition of ChEs.
Phosphorhydrazides as urease and acetylcholinesterase inhibitors: biological evaluation and QSAR study
DFT–QSAR models for enzymes demonstrated the importance of ELUMO parameter in describing the anti-AChE and anti-urease activities of the synthesized compounds and electrophilicity descriptor can control the influence of the polarizability properties of N–H functional group of PAH derivatives in the inhibition of enzymes.
Remarkable potential of the α-aminophosphonate/phosphinate structural motif in medicinal chemistry.
The tetrahedral transition state is believed to be specifically stabilized in enzyme active sites, which has inspired numerous studies on their applications in regulating the activity of proteases, including the development of many potent inhibitors of various enzymes, such as the antihypertensive drug fosinopril.
Design, synthesis, and evaluation of novel organophosphorus inhibitors of bacterial ureases.
A new group of organophosphorus inhibitors of urease, P-methyl phosphinic acids was discovered by using the structure based inhibitor design approach. Several derivatives of the lead compound,
Molecular docking and QSAR studies: noncovalent interaction between acephate analogous and the receptor site of human acetylcholinesterase.
Docking analysis showed that hydrophobic interaction and hydrogen bonding were created between the functional groups of Ace derivatives and the receptor sites of acetylcholinesterase.
Structure-activity study of phosphoramido acid esters as acetylcholinesterasf inhibitors
The ability of compounds to inhibit human AChE was predicted by PASS software, and experimentally evaluated by a modified Ellman's assay, through the parameters logP, δ31P and IC50.
1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.
The synthesis and the inhibitory activity of novel and highly effective organoselenium compounds as inhibitors of Sporosarcina pasteurii and Helicobacter pylori ureases are presented, indicating ebselen as one of the most potent low-molecular-weight inhibitors of bacterial urease inhibitors reported to date.