Molecular docking and optical sensor studies based on 2,4-diamino pyrimidine-5-carbonitriles for detection of Hg2

Ghodsi Mohammadi Ziarani; Shima Roshankar; Fatemeh Mohajer; Alireza Badiei; Hassan Karimi-Maleh; Sunil V Gaikwad

doi:10.1016/j.envres.2022.113245

Molecular docking and optical sensor studies based on 2,4-diamino pyrimidine-5-carbonitriles for detection of Hg²

Environ Res. 2022 Sep;212(Pt B):113245. doi: 10.1016/j.envres.2022.113245. Epub 2022 Apr 7.

Authors

Ghodsi Mohammadi Ziarani¹, Shima Roshankar², Fatemeh Mohajer², Alireza Badiei³, Hassan Karimi-Maleh⁴, Sunil V Gaikwad⁵

Affiliations

¹ Department of Chemistry, Faculty of Physics and Chemistry, Alzahra University, Tehran, Iran. Electronic address: gmohammadi@alzahra.ac.ir.
² Department of Chemistry, Faculty of Physics and Chemistry, Alzahra University, Tehran, Iran.
³ School of Chemistry, College of Science, University of Tehran, Tehran, Iran.
⁴ School of Resources and Environment, University of Electronics Science and Technology of China (UESTC), 611731, China; Department of Chemical Engineering, Quchan University of Technology, Quchan, Iran; Department of Chemical Sciences, University of Johannesburg, Doornfontein Campus, 2028, Johannesburg, P.O. Box 17011, South Africa. Electronic address: hassan@uestc.edu.cn.
⁵ Department of Chemistry, Dr. D. Y. Patil ACS Women's College, Pimpri Pune, MH, 411018, India.

PMID: 35398086
DOI: 10.1016/j.envres.2022.113245

Abstract

An organic chemical sensor based on pyrimidine was successfully produced through the green reaction between aromatic aldehyde, malononitrile, and guanidine carbonate using SBA-Pr-SO₃H. This fluorescence intensity of chemosensor (2,4-diamino-6-(phenyl)pyrimidine-5-carbonitrile) decreases by the addition of Hg²⁺ and its detection limit is about 14.89 × 10^-5 M, in fact, through the green synthesis, the ligand was yielded to detect Hg²⁺ and the importance of ligand was considered in docking studies. The molecular docking of 2,4-diamino-6-(phenyl)pyrimidine-5-carbonitrile compound has been done with the protein selective estrogen receptor 5ACC complexed with (Azd9496), Human Anaplastic Lymphoma Kinase Pdb; 2xp2 complex with crizotinib (PF-02341066) and human wee1 kinase Pdb; 5vc3 complexed with bosutinib. The ligands 2,4-diamino-6-(phenyl)pyrimidine-5-carbonitrile generate very good docking results with the protein Pdb; 2xp2, which is responsible for effective tumor growth inhibition.

Keywords: 2,4-Diamopyrimidine-5-carbonitrile; Fluorescent sensor; Hg(2+) ions; Optical spectroscopy.

MeSH terms

Humans
Ions
Ligands
Mercury*
Molecular Docking Simulation
Pyrimidines / chemistry

Substances

Ions
Ligands
Pyrimidines
Mercury