International Journal of New Chemistry
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Molecular Dynamics Simulation and Adsorption Study of Different Anticoagulants on Fullerene

Document Type : Research Paper

Authors

Pouran Pourhakkak 1
Mehdi Yarahmadi 1
Elaheh Molaakbari 2
Mohammadreza Aallaei 2
Alireza Alipour 3
Azin Barati Mahallati 1

1 Department of Chemistry, Payame Noor University, Tehran, Iran.

2 Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran

3 Medical Biotechnology Research Center, Ashkezar Branch, Islamic Azad University, Yazd, Iran

10.22034/ijnc.2024.720190
Abstract
The different properties of fullerenes in drug delivery are the subject of various discussions. In this research, we investigated the structure of anticoagulants (Apixaban, Dabigartan, Edoxaban, Rivaroxaban, and Warfarin with fullerenes to provide a drug delivery system. The structure of the anticoagulants and the two-dimensional structure of C60 fullerene were obtained from the PubChem database. With the Spartan software series, their structure was optimized and three-dimensional with the B3LYP 6-311G* DFT function. Then we used the ChemOffice collection to obtain the structure with the lowest energy and to calculate the HOMO and LOMO energy and the total energy of the structure in question; we used the SPARTAN software and the DFT function B3LYP 6-311G*. Fullerene drug complex calculations showed that all reactions are exothermic, and experimentally, there is the possibility of forming a drug bond with fullerene. In all drugs, after the formation of the drug-fullerene complex, the amount of electrophilicity and the maximum transfer charge to the system increased, which means that the drug-fullerene complex is more electrophilic. Also, after the bonding between C60 and drugs in all compounds, their hardness decreased, and their chemical softness increased, proving the reaction and bonding in experimental conditions. The HOMO and LUMO calculations done in the MD study indicate that there is a possibility to examine the electrostatics between the compounds and C60. The reactivity of the drugs is lower than that of C60, making the system stable if drugs interact with C60. The total and adsorption energy results showed high interaction energy between Db-C60, Wr-C60, Rv-C60, Ed-C60, and Ap-C60, respectively. The interactions of Ap, Db, Ed, Rv, and Wr towards C60 are of the Van der Waals type, making C60 an effective carrier for these drugs.

Keywords

anticoagulant activity
Molecular dynamic
pharmacokinetics
simulation
fullerene
Subjects
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International Journal of New Chemistry
Volume 11, Issue 4
Winter 2024
Pages 469-488

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