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Molecular docking simulation of Antibacterial properties of Silver (I) complex with N-(2,5-Dihydro-pyrimidine-2-yl)-4-methyl-benzenesulfonamide as Escherichia coli Dihydrofolate synthetase inhibitor
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Aref Atefi   , Mohaddeseh Larypoor , Masoumeh Tabatabaee , Golnaz Bahramali |
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Abstract: (272 Views) |
Introduction: Sulfonamides, an important class of pharmaceutical compounds with biological activity, are known as sulfa drugs (with -S(=O)2-NR2 functional group) and are used to treat infections in humans and animals. This study aimed to determine the binding affinity of Silver (I) complex with N-(2,5-Dihydro-pyrimidine-2-yl)-4-methyl-benzenesulfonamide against Dihydrofolate synthetase (DHPS) of Escherichia coli by using AutoDock 4 software.
Methods and Materials: Silver(I)-N-(2,5-Dihydro-pyrimidine-2-yl)-4-methyl-benzenesulfonamide (C1) was synthesized from the reaction of 2-Amino Pyrimidine and 4-methyl benzene sulfonyl chloride in dichloromethane solvent, and under reflux conditions for 8 hours. The reaction of AgNo3 with N-(2,5-Dihydro-pyrimidine-2-yl)-4-methyl-benzenesulfonamide in deuterium-depleted water and Ethanol (1:1) and the reaction mixtures were stirred for 8 hours at room temperature. The crystal structure of C1 was determined by single-crystal X-ray diffraction. The X-ray crystallographic study confirmed that C1 crystallizes in the monoclinic, P1 21/n1 space group with four molecules per unit cell. The unit cell parameters are a=6.5339(2)Å, b=7.2141(2)Å, and c=25.9209(8)Å. The present study used AutoDock 4, Discovery Studio visualizer, MGLTools, and LigPlot+ for molecular docking and visualization. The crystallographic structure of dihydrofolate synthetase (PDB: 1AJ0) was used from the RCSB protein data bank. CASTp calculated the binding pocket.
Results: The binding free energy of compound C1 in the best conformation with RMSD=0.000, and ΔGbind (kcal/mol) was -6.13. The amino acid involved in the connection site with C1 has two residues, including Ser 27 and Asp 39, which formed a hydrogen bond in the interaction with the receptor.
Conclusion: These results showed that Silver(I)-N-(2,5-Dihydro-pyrimidine-2-yl)-4-methyl-benzenesulfonamide could be a promising compound for developing antibacterial.
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| Keywords: Molecular docking, Antibacterial, Silver(I)-N-(2, 5-Dihydro-pyrimidine-2-yl)-4-methyl-benzenesulfonamide, Dihydrofolate synthetase |
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Full-Text [PDF 350 kb]
(37 Downloads)
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Type of Study: Research |
Subject:
General
Received: 2023/12/9 | Accepted: 2023/08/23 | Published: 2023/08/23
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