Unraveling the interaction mechanism between orphan drug Nitisinone and bovine serum albumin through spectroscopic and in silico approaches DOI
Mehmetcan Bilkay,

Sule Yazıcı,

Cem Erkmen

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 322, P. 124818 - 124818

Published: July 15, 2024

Language: Английский

Discovery of sugar-based natural framework as phytopathogenic virus capsid protein inhibitors using a state-of-the-art multiple screening strategy DOI
Jinhong Hu, Zhenxing Li, Yue Ding

et al.

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: 298, P. 140075 - 140075

Published: Jan. 18, 2025

Language: Английский

Citations

1
Biophysical and structural characterization of tetramethrin serum protein complex and its toxicological implications DOI
Pratik Singh, Priyanka Gopi,

Majji Sai Sudha Rani

et al.

Journal of Molecular Recognition, Journal Year: 2024, Volume and Issue: 37(3)

Published: Feb. 17, 2024

Abstract Tetramethrin (TMT) is a commonly used insecticide and has carcinogenic neurodegenerative effect on humans. The binding mechanism toxicological implications of TMT to human serum albumin (HSA) were examined in this study employing combination biophysical computational methods indicating moderate affinity potential hepato renal toxicity. Fluorescence quenching experiments showed that binds HSA with affinity, the process was spontaneous predominantly enthalpy‐driven. Circular dichroism spectroscopy revealed did not induce any significant conformational changes HSA, resulting no its alpha‐helix content. site modalities interactions as computed by molecular docking dynamics simulations it Sudlow II via hydrophobic through dimethylcyclopropane carboxylate methyl propanyl group. structural proper fit into creating increased stabilizing interactions. Additionally, mechanics–Poisson Boltzmann surface area calculations also indicated non‐polar van der Waals found be major contributors high free energy complex. Quantum mechanics (QM) energies confirmation degree deviation from global minimum conformation TMT. results provide comprehensive understanding which important for evaluating toxicity

Language: Английский

Citations

5
A mechanistic insight into the structure, conformational dynamics, affinity profile and energetics of Metanil yellow- serum protein complex DOI

Majji Sai Sudha Rani,

Priyanka Gopi, Akankasha Yadav

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138799 - 138799

Published: June 1, 2024

Language: Английский

Citations

4
Biophysical and structural insights into Azamethiphos-DNA interactions DOI
Pratik Singh, Priyanka Gopi,

Majji Sai Sudha Rani

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: 334, P. 125934 - 125934

Published: Feb. 23, 2025

Language: Английский

Citations

0
Hemoglobin Targeting Potential of Aminocarb Pesticide: Investigation into Dynamics, Conformational Stability, and Energetics in Solvent Environment DOI
Shweta Singh, Priyanka Gopi, Palak Sharma

et al.

Biochemical and Biophysical Research Communications, Journal Year: 2024, Volume and Issue: 736, P. 150896 - 150896

Published: Oct. 25, 2024

Language: Английский

Citations

1
Unraveling the interaction mechanism between orphan drug Nitisinone and bovine serum albumin through spectroscopic and in silico approaches DOI
Mehmetcan Bilkay,

Sule Yazıcı,

Cem Erkmen

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 322, P. 124818 - 124818

Published: July 15, 2024

Language: Английский

Citations

0