Synthesis, characterization, biological evaluation, ADMET, and molecular docking studies of novel chalcone-sulfonate hybrid compounds as potential antioxidant and antiobesity activities

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141638 - 141638

Published: Feb. 1, 2025

Language: Английский

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Design, spectral, antibacterial and in-silico studies of new thiosemicarbazones and semicarbazones derived from symmetrical chalcones

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1307, P. 138000 - 138000

Published: March 7, 2024

Language: Английский

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Amino acid and Dicyclohexylurea Linked Pyrazole Analogues: Synthesis, In Silico and In Vitro Studies

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(6)

Published: Feb. 9, 2023

Abstract Pancreatic lipase (PL) inhibitors have received considerable attention by several researchers because of its ability to hydrolyse the triglycerides in small intestine. This study reports (i) synthesize new pyrazole derivatives binding amino acid and Dicyclohexylurea (DCU), (ii) their pharmaceutical potentials‐ via enzyme inhibitory activity towards PL antioxidant activities (using complementary methods including FCR, FRAP ORAC), (iii) possible interactions between compounds through silico studies, pharmacokinetic properties tetra‐substituted analogues PreADMET. Enzyme with IC 50 values were found be a high range 6.6±0.4 μM 13.5±0.2 μM. However, exhibited low affinities against FRAP, ORAC. The docking scores −7.3 −15.2 SAR analysis demonstrated highlight importance DCU linked scaffolds. Two web tools utilized for purpose predicting ADMET parameters drugs drug‐like analogues. These results suggested that potential as inhibitors.

Language: Английский

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Some morpholine tethered novel aurones: Design, synthesis, biological, kinetic and molecular docking studies

Bioorganic Chemistry, Journal Year: 2023, Volume and Issue: 140, P. 106805 - 106805

Published: Aug. 23, 2023

Language: Английский

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In Vitro and In Silico Evaluation of Amylase, Tyrosinase, and Pancreatic Lipase Inhibitions of Novel Benzothiazole‐Sulfonate Derivatives

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(42)

Published: Nov. 8, 2023

Abstract This paper provides a comprehensive account of the synthesis and assessment newly developed aryl sulfonate derivatives based on benzothiazole as enzyme inhibitors, specifically focusing their ability to target tyrosinase, amylase, pancreatic lipase. The assessments were performed utilizing experimental (in vitro) computational ( in silico ) methodologies. For this aim, nine different synthesized. synthesized compounds subjected structural characterizations by Nuclear Magnetic Resonance 1 H NMR, 13 C NMR) High‐Resolution Mass Spectrometry (HRMS) studies, which provided confirmation properties. inhibitory efficiency was determined measuring 50 % concentration (IC values comparing them with standard compounds. According vitro amylase activity, benzo[d]thiazol‐2‐yl 4‐methylbenzenesulfonate showed best inhibition lowest IC value (43.31±4.3 μM) calculated be at close level acarbose (38.50±3.8 μM). Also, 4‐bromobenzenesulfonate (22.73±4.15 4‐chlorobenzenesulfonate (25.28±1.95 have most effective capacities against Benzo[d]thiazol‐2‐yl 4‐fluorobenzenesulfonate significantly exhibited superior tyrosinase compared other conventional kojic acid. In molecular docking affirmed that naphthalene‐2‐sulfonate presented highest binding affinities studied enzymes, −7.8 kcal/mol for −10.7 lipase, −9.4 α‐amylase. pharmacokinetic characteristics drug‐likeness also evaluated using absorption, distribution, metabolism, excretion, toxicity (ADMET) prediction. Density Functional Theory (DFT) calculations employed DFT/B3LYP/6‐311 g(d,p) theory investigate electronic compounds, therefore facilitating comprehension reported actions. summary, our research highlights potential inhibitors hold promise therapeutic applications.

Language: Английский

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Design, Synthesis, Characterization, Enzyme Inhibition, Molecular Docking, and Pharmacological Evaluation of New Chalcone‐Sulfonate Derivatives Bearing Thiophene

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(14)

Published: April 9, 2024

Abstract The novel chalcone‐sulfonate derivatives bearing thiophene motif were synthesized and characterized using 1 H NMR, 13 C HRMS analysis. evaluation of in vitro silico potential pancreatic lipase inhibition activity the was scanned. IC 50 values compounds 5 i (28.76±2.11 μM) f (30.58±0.45 determined to be more effective inhibitors for studies. best inhibitor binding affinity found as compound (−9.8 kcal mol −1 ) Although identified candidates molecular docking studies, predicted mutagenic carcinogenic properties mice according ADMET Deeply, h a enzyme inhibition, docking, It can said that may efficient drug candidate than orlistat treatment obesity.

Language: Английский

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Tetra-substituted pyrazole analogues: synthesis, molecular docking, ADMET prediction, antioxidant and pancreatic lipase inhibitory activities

Medicinal Chemistry Research, Journal Year: 2022, Volume and Issue: 32(1), P. 189 - 204

Published: Dec. 22, 2022

Language: Английский

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In Silico and in Vitro Biological Evaluation of Novel Serial Sulfonate Derivatives on Pancreatic Lipase Activity

Chemistry & Biodiversity, Journal Year: 2023, Volume and Issue: 20(11)

Published: Sept. 25, 2023

The novel benzothiazole sulfonate hybrid derivatives containing azomethine group were synthesized and characterized using 1 H-NMR, 13 C-NMR, HR-MS analysis. potential enzyme inhibition activities against pancreatic lipase of the screened with in vitro silico methods. IC50 values compounds 5 b (23.89 μM), i (28.87 f (30.13±4.32) found to be more effective inhibitors than orlistat (57.75 μM) studies. Also, binding affinities (-8.7 kcal/mol), (-8.6 (-8.9 kcal/mol) for In addition, absorption distribution, metabolism, excretion properties (ADME), molecular properties, toxicity estimation, bioactivity scores scanned. It was have ability cross brain-blood barrier a, b, c, d. All calculated taken orally as drugs, suitable intestinal tract not carcinogenic, well very strongly bound plasma proteins. Finally, compound observed best inhibitor according

Language: Английский

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Pancreatic lipase inhibitors as anti-obesity agents: a review of recent chemical scaffolds and their pancreatic lipase inhibitory potential

Medicinal Chemistry Research, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 18, 2025

Language: Английский

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A novel synergistic inhibition mechanism of pancreatic lipase by 2-mercaptobenzothiazole and stearic acid migrants from dairy contact rubbers

Food Chemistry, Journal Year: 2025, Volume and Issue: 479, P. 143816 - 143816

Published: March 10, 2025

Language: Английский

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