{"title":"5-亚硝基噻吩-2-甲醛希夫碱抗菌药物的微波辅助合成及计算方法","authors":"S. Kasula, S. Gyaneshwari","doi":"10.14233/ajomc.2022.ajomc-p399","DOIUrl":null,"url":null,"abstract":"Schiff bases were synthesized by condensation of the aldehyde group of 5-nitro thiophen-2- carboxaldehyde with different fluoro substituted aromatic primary amines. All the synthesized compounds (3a-c) were characterized by various spectral techniques and the completion of reaction were confirmed by TLC. In vitro antimicrobial activity of the synthesized compounds was evaluated using minimum inhibitory concentration against Gram-positive and Gram-negative microbial strains. The results of antimicrobial study revealed that compounds 3a and 3c were active and exhibited better inhibitory activities as compared with standard drug levofloxacin. The molecular docking studies have higher binding affinity with the receptors enzymes enoyl-ACP reductase. Density functional theory (DFT) calculations at the B3LYP method and 6-31G(d,p) basis set have been carried out to investigate the equilibrium geometry of the ligands. Moreover, total energy, energy of HOMO and LUMO and MEP and other quantum parameters were also calculated. The DFT calculations suggested the lowest energy gap of the studied compounds, which were chemically reactive and may serve as potential drug candidates.","PeriodicalId":8544,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Microwave Assisted Synthesis and Computational Approach of\\n5-Nitrothiophene-2-carboxaldehyde Derived Schiff Bases as Antibacterial Agents\",\"authors\":\"S. Kasula, S. Gyaneshwari\",\"doi\":\"10.14233/ajomc.2022.ajomc-p399\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Schiff bases were synthesized by condensation of the aldehyde group of 5-nitro thiophen-2- carboxaldehyde with different fluoro substituted aromatic primary amines. All the synthesized compounds (3a-c) were characterized by various spectral techniques and the completion of reaction were confirmed by TLC. In vitro antimicrobial activity of the synthesized compounds was evaluated using minimum inhibitory concentration against Gram-positive and Gram-negative microbial strains. The results of antimicrobial study revealed that compounds 3a and 3c were active and exhibited better inhibitory activities as compared with standard drug levofloxacin. The molecular docking studies have higher binding affinity with the receptors enzymes enoyl-ACP reductase. Density functional theory (DFT) calculations at the B3LYP method and 6-31G(d,p) basis set have been carried out to investigate the equilibrium geometry of the ligands. Moreover, total energy, energy of HOMO and LUMO and MEP and other quantum parameters were also calculated. The DFT calculations suggested the lowest energy gap of the studied compounds, which were chemically reactive and may serve as potential drug candidates.\",\"PeriodicalId\":8544,\"journal\":{\"name\":\"Asian Journal of Organic & Medicinal Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Asian Journal of Organic & Medicinal Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.14233/ajomc.2022.ajomc-p399\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Asian Journal of Organic & Medicinal Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.14233/ajomc.2022.ajomc-p399","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Microwave Assisted Synthesis and Computational Approach of
5-Nitrothiophene-2-carboxaldehyde Derived Schiff Bases as Antibacterial Agents
Schiff bases were synthesized by condensation of the aldehyde group of 5-nitro thiophen-2- carboxaldehyde with different fluoro substituted aromatic primary amines. All the synthesized compounds (3a-c) were characterized by various spectral techniques and the completion of reaction were confirmed by TLC. In vitro antimicrobial activity of the synthesized compounds was evaluated using minimum inhibitory concentration against Gram-positive and Gram-negative microbial strains. The results of antimicrobial study revealed that compounds 3a and 3c were active and exhibited better inhibitory activities as compared with standard drug levofloxacin. The molecular docking studies have higher binding affinity with the receptors enzymes enoyl-ACP reductase. Density functional theory (DFT) calculations at the B3LYP method and 6-31G(d,p) basis set have been carried out to investigate the equilibrium geometry of the ligands. Moreover, total energy, energy of HOMO and LUMO and MEP and other quantum parameters were also calculated. The DFT calculations suggested the lowest energy gap of the studied compounds, which were chemically reactive and may serve as potential drug candidates.