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Petrescu AM, Putz MV, Ifrim FC, et al. Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water. Curr Comput Aided Drug Des. 2021;17(6):708-724doi: 10.2174/1573409916666200625141309.
Petrescu, A. M., Putz, M. V., Ifrim, F. C., Ilia, G., & Paunescu, V. (2021). Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water. Current computer-aided drug design, 17(6), 708-724. https://doi.org/10.2174/1573409916666200625141309
Petrescu, Alina-Maria, et al. "Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water." Current computer-aided drug design vol. 17,6 (2021): 708-724. doi: https://doi.org/10.2174/1573409916666200625141309
Petrescu AM, Putz MV, Ifrim FC, Ilia G, Paunescu V. Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water. Curr Comput Aided Drug Des. 2021;17(6):708-724. doi: 10.2174/1573409916666200625141309. PMID: 32586258.
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Curr Comput Aided Drug Des. 2021;17(6):708-724. doi: 10.2174/1573409916666200625141309.

Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water.

Current computer-aided drug design

Alina-Maria Petrescu, Mihai Viorel Putz, Feng Chen Ifrim, Gheorghe Ilia, Virgil Paunescu

Affiliations

  1. OncoGen Centre, County Hospital "Pius Branzeu", Blvd. Liviu Rebreanu 156, RO-300736, Timisoara,Romania.
  2. Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, West University of Timisoara, Faculty of Chemistry, Biology, Geography, 16A Pestalozzi Street, 300115 Timisoara,Romania.
  3. Department of Immunology, University of Medicine and Pharmacy "Victor Babes", Eftimie Murgu Sq. 2, Timisoara, 300041,Romania.
  4. Institute of Chemistry" Coriolan Dragulescu", 24 Mihai Viteazu Bvd. 300223, Timisoara,Romania.
  5. Department of Biology and Environmental Health, University of Medicine and Pharmacy "Victor Babes", Eftimie Murgu Sq. 2,Timisoara, 300041,Romania.

PMID: 32586258 DOI: 10.2174/1573409916666200625141309

Abstract

BACKGROUND: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acid structures, from the PubChem database in a water box that simulates the environment reactions.

OBJECTIVE: The major objective was to identify what happens in this procedure (LD/MM+) with the coupled species.

METHODS: LD/MM+ SIMULATION (Langevin dynamics simulation).

RESULTS: The R-Squared statistic indicates that the model, as fitted by MLR, explains 90.9437% of the variability in volume.

CONCLUSION: The interactions of these acids, the types of forces, and the way that these molecules can get closer to each other, in terms of total energy density, while identifying the specificities vis-àvis of water-aromaticity or water-reactivity behaviors were observed.

Copyright© Bentham Science Publishers; For any queries, please email at [email protected].

Keywords: LD/MM+; MLR; aristolochic acids (AA); humic substances; langevin dynamics simulation; water.

Publication Types

Grant support