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

• Published in: Environmental research 2022-09, Vol.212, p.113245-113245, Article 113245
• Main Authors: Mohammadi Ziarani, Ghodsi, Roshankar, Shima, Mohajer, Fatemeh, Badiei, Alireza, Karimi-Maleh, Hassan, Gaikwad, Sunil V.
• Format: Article
• Language: English
• Subjects: 2,4-Diamopyrimidine-5-carbonitrile; Fluorescent sensor; Hg2+ ions; Optical spectroscopy
• ISSN: 0013-9351; 1096-0953
• DOI: 10.1016/j.envres.2022.113245

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. •Molecular Docking and optical sensor studies based on 2,4-diamino pyrimidine-5-carbonitriles were investigated.•An organic chemical sensor based on pyrimidine was synthesized.•The ligand was provided 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+.