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

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

Volume: 17 Issue: 6

Author(s): Alina-Maria Petrescu, Mihai Viorel Putz*, Feng Chen Ifrim, Gheorghe Ilia and Virgil Paunescu

Affiliation:

• 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
• Laboratory of Renewable Energies – Photovoltaics, National Institute of Research and Development for Electrochemistry and Condensed Matter, Street Professor Dr. Aurel Păunescu Podeanu, number 144, 300569, Timisoara, Romania

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

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.

Cite this article as:

Petrescu Alina-Maria, Putz Viorel Mihai*, Ifrim Chen Feng, Ilia Gheorghe and Paunescu Virgil, Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water, Current Computer-Aided Drug Design 2021; 17 (6) . https://dx.doi.org/10.2174/1573409916666200625141309