Synthesis and greener pastures biological study of bis-thiadiazoles as potential Covid-19 drug candidates

Said, Musa A.; Riyadh, Sayed M.; Al-Kaff, Nadia S.; Nayl, A.A.; Khalil, Khaled D.; Bräse, Stefan; Gomha, Sobhi M.

doi:10.1016/j.arabjc.2022.104101

Cited by 27 publications

(6 citation statements)

References 49 publications

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“…Additionally, the prinivil (low pH) molecule is softer (σ = 0.444) and possesses the minimum ΔE value (4.506 eV), that facilitates its adsorption on the substrate and thus increases its, I.E.,%. Moreover, the theoretical value of iron (χ Fe = 4.82 eV and η Fe = 0) is utilized for calculating the proportion of inhibitor ΔN on the surface of MS( Kucharski et al, 2022 ; Said et al, 2022 ). The, I.E., % that results from electron donation is related to the ΔN values.…”

Section: Resultsmentioning

confidence: 99%

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches

Thakur,

Kumar,

Dagdag

et al. 2024

Front. Chem.

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The deterioration of mild steel in an acidic environment poses a significant challenge in various industries. The emergence of effective corrosion inhibitors has drawn attention to studies aimed at reducing the harmful consequences of corrosion. In this study, the corrosion inhibition efficiency of Prinivil in a 1M HCl solution through various electrochemical and gravimetric techniques has been investigated for the first time. The results demonstrated that the inhibition efficiency of Prinivil expanded from 61.37% at 50 ppm to 97.35% at 500 ppm concentration at 298 K. With a regression coefficient (R2) of 0.987, Kads value of 0.935 and Ea value of 43.024 kJ/mol at 500 ppm concentration of inhibitor, a strong affinity of Prinivil for adsorption onto the metal surface has been significantly found. Scanning electron microscopy (SEM) and contact angle measurement analyses further support the inhibitory behavior of Prinivil, demonstrating the production of a defensive layer on the surface of mild steel. Additionally, molecular dynamics (MD) and Monte Carlo simulations were employed to investigate the stability and interactions between Prinivil and the metallic surface (Fe (1 1 0)) at the atomic level. The computed results reveal strong adsorption of Prinivil upon the steel surface, confirming its viability as a corrosion inhibitor.

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Section: Resultsmentioning

confidence: 99%

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches

Thakur,

Kumar,

Dagdag

et al. 2024

Front. Chem.

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“…We could judge the affinity between the two molecules according to the binding energy. 33 As shown in Fig. 7A, TLR7 has two loading sites for guanosine and ssRNA (PDB code: 5GMF).…”

Section: Organic and Biomolecular Chemistry Papermentioning

confidence: 99%

Design, synthesis and biological evaluation of quinazoline and pyrrolo[3,2-d]pyrimidine derivatives as TLR7 agonists for antiviral agents

Song,

Fan,

Yao

et al. 2024

Org. Biomol. Chem.

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“…In silico techniques help design bioactive agents and identify anti-SARS-CoV-2 hits [ 118 , 119 ]. Diverse acyclic [ 120 ] and heterocycles [ [121] , [122] , [123] ] of different scaffolds (triazole [ 124 ], oxadiazole [ 125 ], thiadiazole [ 126 ], indole [ 127 ], pyridine [ 128 ], pyrimidine [ 129 ] and coumarin [ 130 ]) were predicated as effective inhibitory agents for SARS-CoV-2 RdRp. However, the lack of experimental in vitro and in vivo observed results hindered the usefulness of these proposed prospective compounds.…”

Section: In Silico Proposed Compoundsmentioning

confidence: 99%

Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2

Bekheit

Panda

Girgis

2023

European Journal of Medicinal Chemistry

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Synthesis and greener pastures biological study of bis-thiadiazoles as potential Covid-19 drug candidates

Cited by 27 publications

References 49 publications

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches

Design, synthesis and biological evaluation of quinazoline and pyrrolo[3,2-d]pyrimidine derivatives as TLR7 agonists for antiviral agents

Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2

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