Synthesis and Molecular Docking Studies of New Pyrimidinone ring Containing 1,2,3-Triazole Derivatives

Abstract

The current work describes the design, synthesis and molecular mocking studies of a series of new 1,4-disubstituted-1,2,3-triazole linked 2-pyrimidinone derivatives. Firstly, 4-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzene sulfonic acid 1 was synthesized as a key starting material. This compound was reacted with a series of aromatic aldehydes under-investigated conditions to give a new series of chalcones 2a-f. Reaction of compounds 2a-f with urea in the presence of an aqueous solution of sodium hydroxide led to the construct 2-pyrimidinone ring system to obtain a series of new compounds containing 1,2,3-triaozle ring and pyrimidinone ring 3a-f. The newly synthesized compounds 2a-f and 3a-f were characterized by FT-IR, 1H-NMR and 13C-NMR spectra. In-silico molecular docking simulations, compounds 3a-f and their precursors 2a-f were conducted on two selected proteins: 7dpp and 8cx9. The results revealed that all of the newly synthesized compounds 2a-f and 3a-f displayed have a good binding affinity with the target proteins and higher than values recorded for the selected three standard antiviral drugs.

Theoretical Review and Molecular Docking Study of Sphaeranthus amaranthoides

“…The anti-diabetic efficacy was assessed by observing the inhibition of α-amylase enzyme action, with an IC 50 value of 0.28 µg/mL compared to the standard acarbose. [19][20][21] Antioxidant activity Regarding antioxidant activity, the methanolic extract demonstrated substantial free radical scavenging capacity 1. [20][21][22]…”

“…[19][20][21] Antioxidant activity Regarding antioxidant activity, the methanolic extract demonstrated substantial free radical scavenging capacity 1. [20][21][22]…”

In-silico Study of Epicathecin from Cinnamomum verum Against Insulin Receptor for Diabetes Mellitus

“…Among docking software programs, AutoDock is frequently cited in the scientific literature. [12][13][14][15] Protein Selection Using PDB ID: 4IBM, the protein structure (Figure 1) of the insulin receptor was retrieved from the protein data bank (PDB). Protein and nucleic acid experimental structures can be found in the PDB database.…”

“…This study aims to evaluate cinnamon's epicathecin content and potential as a 4IBM protein inhibitor for type 2 diabetes in-vitro therapy. 13,14 By simulating the atomic-level interaction between a small molecule and a protein using the molecular docking technique, we can gain a deeper understanding of basic biological processes and clarify small molecule behavior at target protein binding sites. Predicting the ligand structure, as well as its orientation and location inside these sites (also known as pose), and determining the binding affinity are the two main steps in the docking process.…”

“…The local move Monte Carlo (LMMC) approach is one that we, the authors of this work, offer as a possible answer to challenges involving flexible receptor docking. [12][13][14][15][16][17][18]…”