Comparative molecular dynamics simulation of apo and holo forms of the P53 mutant C176F: a structural perspective

Hephzibah Cathryn, R.; George Priya Doss, C.

doi:10.1080/16583655.2023.2297457

Journal of Taibah University for Science

2023

DOI: 10.1080/16583655.2023.2297457

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Comparative molecular dynamics simulation of apo and holo forms of the P53 mutant C176F: a structural perspective

R. Hephzibah Cathryn,

C. George Priya Doss

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2024

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Cited by 2 publications

References 67 publications

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Exploring α-synuclein stability under the external electrostatic field: Effect of repeat unit

Khursandov,

Mashalov,

Makhkamov

et al. 2024

Journal of Structural Biology

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Exploring α-synuclein stability under the external electrostatic field: Effect of repeat unit

Khursandov,

Mashalov,

Makhkamov

et al. 2024

Journal of Structural Biology

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High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome

Rocha,

da Costa

et al. 2024

IJMS

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The search for bioactive compounds in natural products holds promise for discovering new pharmacologically active molecules. This study explores the anti-inflammatory potential of açaí (Euterpe oleracea Mart.) constituents against the NLRP3 inflammasome using high-throughput molecular modeling techniques. Utilizing methods such as molecular docking, molecular dynamics simulation, binding free energy calculations (MM/GBSA), and in silico toxicology, we compared açaí compounds with known NLRP3 inhibitors, MCC950 and NP3-146 (RM5). The docking studies revealed significant interactions between açaí constituents and the NLRP3 protein, while molecular dynamics simulations indicated structural stabilization. MM/GBSA calculations demonstrated favorable binding energies for catechin, apigenin, and epicatechin, although slightly lower than those of MCC950 and RM5. Importantly, in silico toxicology predicted lower toxicity for açaí compounds compared to synthetic inhibitors. These findings suggest that açaí-derived compounds are promising candidates for developing new anti-inflammatory therapies targeting the NLRP3 inflammasome, combining efficacy with a superior safety profile. Future research should include in vitro and in vivo validation to confirm the therapeutic potential and safety of these natural products. This study underscores the value of computational approaches in accelerating natural product-based drug discovery and highlights the pharmacological promise of Amazonian biodiversity.

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Comparative molecular dynamics simulation of apo and holo forms of the P53 mutant C176F: a structural perspective

Cited by 2 publications

References 67 publications

Exploring α-synuclein stability under the external electrostatic field: Effect of repeat unit

Exploring α-synuclein stability under the external electrostatic field: Effect of repeat unit

High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome

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