Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

Heliyon, Journal Year: 2023, Volume and Issue: 9(7), P. e18067 - e18067

Published: July 1, 2023

Inflammation, a characteristic physiological response to infections and tissue damage, commences with processes involving repair pathogen elimination, contributing the restoration of homeostasis at affected sites. Hence, this study presents comprehensive analysis addressing diverse aspects associated phenomenon. The investigation encompasses synthesis, spectral characterizations (FT-IR, 1H NMR, 13C NMR), molecular modeling p-phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF), potent agent in promoting inflammation. To explore reactivity, bonding nature, spectroscopy, as well perform docking for in-silico biological evaluation, density functional theory (DFT) utilizing def2svp/B3LYP-D3BJ method was employed. results reveal significant activity tested compound relation anti-inflammatory proteins, specifically 6JD8, 5TKB, 4CYF. Notably, upon interaction between PPHF binding affinity -4.5 kcal/mol observed. Likewise, 5TKB demonstrated an -7.8 kcal/mol. Furthermore, -8.1 observed Importantly, these values closely correspond those obtained from proteins standard drug ibuprofen (IBF), which exhibited affinities -5.9 kcal/mol, -7.0 -6.1 respectively. Thus, provide compelling evidence affirming tremendous potential (PPHF) highly promising agent, owing presence nitrogen-a heteroatom within compound.

Language: Английский

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Mechanistic Molecular Insights and Quantum Biological Properties of Methyl-Imidazole Derivatives as Potential Anticancer Agents

Asian Journal of Chemistry, Journal Year: 2025, Volume and Issue: 37(5), P. 1211 - 1223

Published: April 30, 2025

Methyl-imidazole derivatives are attracting considerable scientific attention because of their extensive and significant bioactivities. Hence, this work focuses on the investigation geometry, frontier molecular orbitals (FMOs), HOMO-LUMO energy gap, docking, bioavailability, ADMET pharmacokinetic properties 1-(4-methoxyphenyl)-2,4,5-trimethyl-1H-imidazole (M1), 4-(4,5-dimethyl-1H-imidazol-1-yl)benzenesulfonic acid (M2), N-hydroxy-N-(4-(2,4,6-trimethyl-1H-imidazol-1-yl)phenyl)hydroxylamine (M3) 2,4,5-trimethyl-1H-imidazole (M4) respectively, utilizing DFT at 6-311++g(d,p) basis set with different functionals viz. B3LYP, B3PW91, M062X, PBE0 ωB967XD. A high-level quantum computational study docking were performed to ascertain stability, reactivity drug likeness titled molecules. Especially, compound M2 had least gap (3.92 eV) its can be explained based attached sulphonic substituent compared M1, M3 M4, respectively. Interestingly, studied compounds showed good biological activities against various cancer proteins PDB IDs 3F66, 4XVE, 1XF0 5Y8Y. The molecules present a valuable opportunity for developing drugs improved therapeutic indices.

Language: Английский

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Spectroscopic, DFT study, and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug

Journal of the Indian Chemical Society, Journal Year: 2022, Volume and Issue: 100(2), P. 100806 - 100806

Published: Dec. 16, 2022

Language: Английский

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Antibacterial potential of N-(2-furylmethylidene)-1, 3, 4-thiadiazole-2-amine: Experimental and theoretical investigations

Journal of the Indian Chemical Society, Journal Year: 2022, Volume and Issue: 99(9), P. 100597 - 100597

Published: July 12, 2022

Language: Английский

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Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1274, P. 134424 - 134424

Published: Oct. 26, 2022

Language: Английский

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