Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole

Fatima, Aysha; Pooja, Km; Savita, Sandhya; Singh, Meenakshi; Verma, Indresh; Siddiqui, Nazia; Javed, Saleem

doi:10.1016/j.molstruc.2021.131118

Cited by 40 publications

(6 citation statements)

References 63 publications

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“…Sulfathiazole, a sulfa drug, is mainly used in the treatment of respiratory tract and digestive system infections, as well as skin and urinary tract infections [66]. This compound can act as a ligand due to the acidic behaviour of the -SO 2 -NH-site, forming an anionic donor supported by the presence of O, N and/or S atoms in the adjacent heterocyclic ring.…”

Section: Copper Complexes With Monodentate Thiazole Ligandsmentioning

confidence: 99%

Copper-Coordinated Thiazoles and Benzothiazoles: A Perfect Alliance in the Search for Compounds with Antibacterial and Antifungal Activity

et al. 2023

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Throughout human history, bacteria and fungi have caused infections that are difficult to combat. For this reason, countless research groups have developed novel compounds to solve this problem. Thiazole and benzothiazole are present in different structures with interesting biological effects and are used to develop new effective antimicrobial agents. Moreover, nitrogen atoms that are present in this heterocycle allow for coordination with various metals, forming metal complexes that enhance the biological activity of organic ligands that are often used as commercial drugs. This bibliographical review summarizes the copper complexes that use thiazole and benzothiazole as ligands and that report efficient antimicrobial activity against different bacteria and fungi.

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Section: Copper Complexes With Monodentate Thiazole Ligandsmentioning

confidence: 99%

Copper-Coordinated Thiazoles and Benzothiazoles: A Perfect Alliance in the Search for Compounds with Antibacterial and Antifungal Activity

et al. 2023

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“…By comparing the ESP distributions of different molecules, researchers can predict the likelihood and strength of intermolecular interaction. 54 In the compounds' MESP analysis, the resulting ESP maps exhibited regions with negative ESP, typically depicted as red, and regions with positive ESP, often represented as blue. These colours help visualize the distribution of electron density and the charge distribution within the molecules.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

Investigation of Methyl-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxyhydrazide Derivatives as Potential Inhibitors of COVID-19 Main Protease: DFT and Molecular Docking Study

Akinyele,

Fakola,

Adeboye

et al. 2023

Bioinform Biol Insights

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The search for effective therapeutics to combat COVID-19 has led to the exploration of the biological activity of numerous compounds. In this study, hydrazones derived from oseltamivir intermediate, methyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate have been investigated for their potential as drug candidates against the COVID-19 virus using computational methods, including density functional theory (DFT) studies, molecular docking, and absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis. The DFT studies provide information on the electronic properties of the compounds while the molecular docking results using AutoDock reported the binding energies between the main protease of COVID-19 and the compounds. The DFT results revealed that the energy gap of the compounds ranged from 4.32 to 5.82 eV while compound HC had the highest energy gap (5.82 eV) and chemical potential (2.90 eV). The electrophilicity index values of the 11 compounds ranged from 2.49 to 3.86, thus they were classified as strong electrophiles. The molecular electrostatic potential (MESP) revealed electron-rich and electron-deficient regions of the compounds. The docking results reveal that all the compounds had better docking scores than remdesivir and chloroquine, frontline drugs employed in combating COVID-19, with HC having the best docking score of -6.5. The results were visualized using Discovery studio, which revealed hydrogen bonding, pi-alkyl interaction, alkyl interaction, salt bridge interaction, halogen interaction as being responsible for the docking scores. The drug-likeness results showed that the compounds qualify as oral drug candidates as none of them violated Vebers and Lipinski’s rule. Thus, they could serve as potential inhibitors of COVID-19.

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“…20 Also, several theoretical studies have been performed to validate the structures and energetics, along with the electronic and spectroscopic features of STZ and its derivatives as well. 6,26 However, there still exist many intrinsic limitations associated with these efforts. Indeed, the binding modes, energetic properties, and the SERS chemical enhancement of such a sulfa drug by Au nanoparticles still need to be fully elucidated.…”

Section: Introductionmentioning

confidence: 99%

Controlled synthesis of spinous gold nanoparticles and their use for surface-enhanced Raman scattering (SERS) detection of the antibiotic sulfathiazole

et al. 2023

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Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole

Cited by 40 publications

References 63 publications

Copper-Coordinated Thiazoles and Benzothiazoles: A Perfect Alliance in the Search for Compounds with Antibacterial and Antifungal Activity

Copper-Coordinated Thiazoles and Benzothiazoles: A Perfect Alliance in the Search for Compounds with Antibacterial and Antifungal Activity

Investigation of Methyl-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxyhydrazide Derivatives as Potential Inhibitors of COVID-19 Main Protease: DFT and Molecular Docking Study

Controlled synthesis of spinous gold nanoparticles and their use for surface-enhanced Raman scattering (SERS) detection of the antibiotic sulfathiazole

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