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Current Computer-Aided Drug Design

Editor-in-Chief

ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

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

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

Volume 17 , Issue 6 , 2021

Published on: 25 June, 2020

Page: [708 - 724] Pages: 17

DOI: 10.2174/1573409916666200625141309

Price: $65

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.

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

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