{"title":"磺胺多辛席夫基衍生物及其金属配合物的设计、合成与分析","authors":"Arshemah Qaisar , Hafsa Khan , Uzma Habib , Shahzad Rasool , Amina Mumtaz , Tariq Mahmud , Muhammad Asim Raza Basra","doi":"10.1016/j.rechem.2025.102560","DOIUrl":null,"url":null,"abstract":"<div><div>Sulfa drugs are the substituted pyrimidines containing anti-infective agents. The two novel Schiff base (SB) ligands were designed using sulfadoxine (Schiff base-1 (SB-1) ligand) and (Schiff base-2 (SB-2) ligand), computed, synthesized, and characterized. These Schiff bases were further utilized to synthesize a series of cobalt(II), copper(II), iron(II), manganese(II), nickel(II), and zinc(II), complexes to identify stable metal Schiff base metal complexes with high anti-infective activity. The SB ligands and their metal complexes were then characterized by using different analytical techniques like FT-IR, NMR, and UV–visible spectroscopy, however, for the antibacterial and antimicrobial activities Agar well diffusion method and molecular docking studies were performed to study the inhibition against the dihydropteroate synthase (DHPS) protein of gram-positive and gram-negative bacteria. Results demonstrated that the formation of SB-2 metal complexes was more feasible as the reactions were exothermic, whereas the formation of SB-1 metal complexes was endothermic. Spectroscopic studies validated the formation of Schiff-based ligands as well as the formation of their metal complexes. Comparing the antimicrobial activity, Schiff base ligand, SB-1, shows maximum inhibition when bound with the zinc metal ([Zn(SB-1)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]). On the other hand, the Schiff-based ligand, SB-2, shows the highest inhibition when bound to the manganese metal ([Mn(SB-2)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]). Schiff bases and their metal complexes were designed using computational methods, synthesized, and analysed in the laboratory to identify their behavior towards the microbes. Comparing the results, it was concluded that both the [Zn(SB-1)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] and [Mn(SB-2)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] complexes, (Mn(SB-2)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] show the maximum inhibition.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102560"},"PeriodicalIF":4.2000,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Design, synthesis and analysis of Schiff based derivatives of Sulfadoxine drug and their metal complexes\",\"authors\":\"Arshemah Qaisar , Hafsa Khan , Uzma Habib , Shahzad Rasool , Amina Mumtaz , Tariq Mahmud , Muhammad Asim Raza Basra\",\"doi\":\"10.1016/j.rechem.2025.102560\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Sulfa drugs are the substituted pyrimidines containing anti-infective agents. The two novel Schiff base (SB) ligands were designed using sulfadoxine (Schiff base-1 (SB-1) ligand) and (Schiff base-2 (SB-2) ligand), computed, synthesized, and characterized. These Schiff bases were further utilized to synthesize a series of cobalt(II), copper(II), iron(II), manganese(II), nickel(II), and zinc(II), complexes to identify stable metal Schiff base metal complexes with high anti-infective activity. The SB ligands and their metal complexes were then characterized by using different analytical techniques like FT-IR, NMR, and UV–visible spectroscopy, however, for the antibacterial and antimicrobial activities Agar well diffusion method and molecular docking studies were performed to study the inhibition against the dihydropteroate synthase (DHPS) protein of gram-positive and gram-negative bacteria. Results demonstrated that the formation of SB-2 metal complexes was more feasible as the reactions were exothermic, whereas the formation of SB-1 metal complexes was endothermic. Spectroscopic studies validated the formation of Schiff-based ligands as well as the formation of their metal complexes. Comparing the antimicrobial activity, Schiff base ligand, SB-1, shows maximum inhibition when bound with the zinc metal ([Zn(SB-1)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]). On the other hand, the Schiff-based ligand, SB-2, shows the highest inhibition when bound to the manganese metal ([Mn(SB-2)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]). Schiff bases and their metal complexes were designed using computational methods, synthesized, and analysed in the laboratory to identify their behavior towards the microbes. Comparing the results, it was concluded that both the [Zn(SB-1)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] and [Mn(SB-2)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] complexes, (Mn(SB-2)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] show the maximum inhibition.</div></div>\",\"PeriodicalId\":420,\"journal\":{\"name\":\"Results in Chemistry\",\"volume\":\"17 \",\"pages\":\"Article 102560\"},\"PeriodicalIF\":4.2000,\"publicationDate\":\"2025-07-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Results in Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2211715625005430\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Results in Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2211715625005430","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Design, synthesis and analysis of Schiff based derivatives of Sulfadoxine drug and their metal complexes
Sulfa drugs are the substituted pyrimidines containing anti-infective agents. The two novel Schiff base (SB) ligands were designed using sulfadoxine (Schiff base-1 (SB-1) ligand) and (Schiff base-2 (SB-2) ligand), computed, synthesized, and characterized. These Schiff bases were further utilized to synthesize a series of cobalt(II), copper(II), iron(II), manganese(II), nickel(II), and zinc(II), complexes to identify stable metal Schiff base metal complexes with high anti-infective activity. The SB ligands and their metal complexes were then characterized by using different analytical techniques like FT-IR, NMR, and UV–visible spectroscopy, however, for the antibacterial and antimicrobial activities Agar well diffusion method and molecular docking studies were performed to study the inhibition against the dihydropteroate synthase (DHPS) protein of gram-positive and gram-negative bacteria. Results demonstrated that the formation of SB-2 metal complexes was more feasible as the reactions were exothermic, whereas the formation of SB-1 metal complexes was endothermic. Spectroscopic studies validated the formation of Schiff-based ligands as well as the formation of their metal complexes. Comparing the antimicrobial activity, Schiff base ligand, SB-1, shows maximum inhibition when bound with the zinc metal ([Zn(SB-1)2(H2O)2]). On the other hand, the Schiff-based ligand, SB-2, shows the highest inhibition when bound to the manganese metal ([Mn(SB-2)2(H2O)2]). Schiff bases and their metal complexes were designed using computational methods, synthesized, and analysed in the laboratory to identify their behavior towards the microbes. Comparing the results, it was concluded that both the [Zn(SB-1)2(H2O)2] and [Mn(SB-2)2(H2O)2] complexes, (Mn(SB-2)2(H2O)2] show the maximum inhibition.
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