Synthesis,computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide |
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| Affiliation: | 1. Department of Physics, Urumu Dhanalakshmi College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India;2. Department of Physics, Shrimati Indira Gandhi College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India;3. Department of Physics, Government Arts College, Bharathidasan University, Tiruchirappalli, Tamilnadu, 620022, India;4. Department of Physics, Nehru Memorial College, Puthanampatti, Bharathidasan University, Tiruchirappalli, Tamilnadu, India;5. Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, 686101, India;6. Department of Mechanical Engineering, University Centre for Research & Development Chandigarh University, Gharuan, Mohali, Punjab, India;7. Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia |
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| Abstract: | The compound (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzene sulfonamide (5NVTH) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. The compound theoretical study was done by using DFT. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NBO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the 5NVTH molecule. Auto-dock suite is used for molecular docking study and discovery studio is used for analyzing the docking results. Antimicrobial activity studies indicate the compound Klebsiella pneumonia and Candida albicans have good antibacterial and antifungal activity compared to positive control and other microorganisms. |
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| Keywords: | Schiff base Antimicrobial study DFT NMR Non-covalent interactions |
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